element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 16:12:15 -45.227421 39.1160 BFGS: 1 16:12:16 -55.972723 3.9822 BFGS: 2 16:12:16 -58.121201 3.7593 BFGS: 3 16:12:16 -61.365089 4.3724 BFGS: 4 16:12:16 -65.295875 5.7204 BFGS: 5 16:12:16 -66.858188 20.4320 BFGS: 6 16:12:16 -73.822014 18.6475 BFGS: 7 16:12:16 -82.264276 17.0412 BFGS: 8 16:12:16 -92.336473 16.9720 BFGS: 9 16:12:17 -104.465514 18.1225 BFGS: 10 16:12:17 -118.819624 19.8330 BFGS: 11 16:12:17 -134.826701 20.5641 BFGS: 12 16:12:17 -150.050173 16.8885 BFGS: 13 16:12:17 -157.875218 3.4391 BFGS: 14 16:12:18 -157.960169 2.9338 BFGS: 15 16:12:18 -157.526544 13.3249 BFGS: 16 16:12:18 -158.745138 4.7641 BFGS: 17 16:12:18 -160.316828 6.2610 BFGS: 18 16:12:18 -162.626155 7.4792 BFGS: 19 16:12:18 -165.826885 10.7035 BFGS: 20 16:12:18 -169.434264 12.3357 BFGS: 21 16:12:18 -172.885735 24.5906 BFGS: 22 16:12:18 -175.428390 40.3833 BFGS: 23 16:12:18 -180.968655 31.6786 BFGS: 24 16:12:19 -185.759138 23.4717 BFGS: 25 16:12:19 -187.866227 14.1422 BFGS: 26 16:12:19 -188.942507 10.3217 BFGS: 27 16:12:19 -190.024165 9.1757 BFGS: 28 16:12:19 -191.021229 8.2465 BFGS: 29 16:12:19 -191.819475 7.3675 BFGS: 30 16:12:19 -192.497669 7.3595 BFGS: 31 16:12:19 -193.120354 7.8048 BFGS: 32 16:12:19 -193.734111 8.2951 BFGS: 33 16:12:20 -194.361489 8.8792 BFGS: 34 16:12:20 -194.975976 9.6744 BFGS: 35 16:12:20 -195.613577 10.6809 BFGS: 36 16:12:20 -196.158773 12.0710 BFGS: 37 16:12:20 -197.825992 7.5928 BFGS: 38 16:12:20 -198.716555 6.9201 BFGS: 39 16:12:20 -199.556288 6.3709 BFGS: 40 16:12:20 -200.356829 6.0938 BFGS: 41 16:12:20 -201.097300 5.8238 BFGS: 42 16:12:21 -201.748713 5.4676 BFGS: 43 16:12:21 -202.317534 5.2081 BFGS: 44 16:12:21 -202.829715 5.6489 BFGS: 45 16:12:21 -203.279566 5.5860 BFGS: 46 16:12:21 -203.688445 5.3002 BFGS: 47 16:12:21 -204.018665 4.4715 BFGS: 48 16:12:21 -204.333343 3.9812 BFGS: 49 16:12:22 -204.574481 4.0344 BFGS: 50 16:12:22 -204.793279 4.3754 BFGS: 51 16:12:22 -204.983977 4.6465 BFGS: 52 16:12:22 -205.159596 4.8701 BFGS: 53 16:12:22 -205.327493 5.2547 BFGS: 54 16:12:23 -205.493098 5.8210 BFGS: 55 16:12:23 -205.659183 6.3936 BFGS: 56 16:12:23 -205.826924 6.9825 BFGS: 57 16:12:23 -205.994399 7.6125 BFGS: 58 16:12:23 -206.161507 8.2681 BFGS: 59 16:12:24 -206.328421 8.9563 BFGS: 60 16:12:24 -206.495210 9.6756 BFGS: 61 16:12:24 -206.661997 10.4297 BFGS: 62 16:12:24 -206.829540 11.2171 BFGS: 63 16:12:24 -206.998601 12.0514 BFGS: 64 16:12:24 -207.168703 12.9036 BFGS: 65 16:12:25 -207.339275 13.8139 BFGS: 66 16:12:25 -207.510271 14.7590 BFGS: 67 16:12:25 -207.681971 15.7613 BFGS: 68 16:12:25 -207.854958 16.7946 BFGS: 69 16:12:25 -208.029612 17.9077 BFGS: 70 16:12:26 -208.203512 19.0338 BFGS: 71 16:12:26 -208.377610 20.2408 BFGS: 72 16:12:26 -208.549640 21.4597 BFGS: 73 16:12:26 -208.724371 22.7708 BFGS: 74 16:12:26 -208.897831 24.0543 BFGS: 75 16:12:26 -209.071571 25.4424 BFGS: 76 16:12:27 -209.242068 26.8082 BFGS: 77 16:12:27 -209.413904 28.3170 BFGS: 78 16:12:27 -209.579174 29.7142 BFGS: 79 16:12:27 -209.753258 31.5376 BFGS: 80 16:12:27 -209.930692 33.5994 BFGS: 81 16:12:28 -210.145240 35.2627 BFGS: 82 16:12:28 -210.350645 35.9358 BFGS: 83 16:12:28 -210.570908 36.9982 BFGS: 84 16:12:28 -210.777612 38.3693 BFGS: 85 16:12:29 -210.983945 39.9810 BFGS: 86 16:12:29 -211.185195 41.7002 BFGS: 87 16:12:29 -211.379975 43.4967 BFGS: 88 16:12:29 -211.570671 45.3620 BFGS: 89 16:12:29 -211.733403 47.1750 BFGS: 90 16:12:29 -211.926864 48.7537 BFGS: 91 16:12:30 -212.114534 49.6319 BFGS: 92 16:12:30 -212.307748 50.6322 BFGS: 93 16:12:30 -212.506223 51.5652 BFGS: 94 16:12:30 -212.708541 52.5371 BFGS: 95 16:12:31 -212.917886 53.3968 BFGS: 96 16:12:31 -213.135966 54.2839 BFGS: 97 16:12:31 -213.364100 55.0715 BFGS: 98 16:12:31 -213.607419 55.9542 BFGS: 99 16:12:31 -213.864270 56.8079 BFGS: 100 16:12:32 -214.143149 57.8288 BFGS: 101 16:12:32 -214.422165 58.9637 BFGS: 102 16:12:32 -214.718745 59.9760 BFGS: 103 16:12:32 -215.009720 61.0392 BFGS: 104 16:12:32 -215.298136 62.0791 BFGS: 105 16:12:33 -215.595767 63.0569 BFGS: 106 16:12:33 -215.903198 64.1823 BFGS: 107 16:12:33 -216.221057 65.3628 BFGS: 108 16:12:33 -216.546068 66.5142 BFGS: 109 16:12:34 -216.877982 67.6277 BFGS: 110 16:12:34 -217.214057 68.7112 BFGS: 111 16:12:34 -217.548231 69.7481 BFGS: 112 16:12:34 -217.880886 70.7448 BFGS: 113 16:12:34 -218.211415 71.6933 BFGS: 114 16:12:35 -218.540326 72.6083 BFGS: 115 16:12:35 -218.853360 73.4827 BFGS: 116 16:12:35 -219.203179 74.3054 BFGS: 117 16:12:35 -219.441443 75.1912 BFGS: 118 16:12:36 -219.733189 75.9032 BFGS: 119 16:12:36 -220.048980 76.5777 BFGS: 120 16:12:36 -220.380871 77.2321 BFGS: 121 16:12:37 -220.725984 77.8698 BFGS: 122 16:12:37 -221.083778 78.4782 BFGS: 123 16:12:37 -221.447635 79.1006 BFGS: 124 16:12:37 -221.812437 79.7356 BFGS: 125 16:12:38 -222.190463 80.3278 BFGS: 126 16:12:38 -222.580057 80.8886 BFGS: 127 16:12:38 -222.984236 81.4005 BFGS: 128 16:12:38 -223.402810 81.8645 BFGS: 129 16:12:39 -223.836169 82.2693 BFGS: 130 16:12:39 -224.281038 82.6305 BFGS: 131 16:12:39 -224.736248 82.9243 BFGS: 132 16:12:39 -225.210606 83.0851 BFGS: 133 16:12:40 -225.703624 83.1074 BFGS: 134 16:12:40 -226.203920 83.0377 BFGS: 135 16:12:40 -226.714629 82.8617 BFGS: 136 16:12:40 -227.221529 82.7007 BFGS: 137 16:12:41 -227.735221 82.4639 BFGS: 138 16:12:41 -228.175472 82.3213 BFGS: 139 16:12:41 -228.585351 82.0156 BFGS: 140 16:12:41 -228.967815 81.7023 BFGS: 141 16:12:42 -229.350055 81.2079 BFGS: 142 16:12:42 -229.725898 80.6777 BFGS: 143 16:12:42 -230.106432 79.9836 BFGS: 144 16:12:43 -230.478397 79.3157 BFGS: 145 16:12:43 -230.869007 78.4089 BFGS: 146 16:12:43 -231.244705 77.6780 BFGS: 147 16:12:43 -231.723597 73.6663 BFGS: 148 16:12:44 -232.301336 72.2410 BFGS: 149 16:12:44 -232.829036 70.9509 BFGS: 150 16:12:44 -233.373799 69.6424 BFGS: 151 16:12:45 -233.933897 68.3013 BFGS: 152 16:12:45 -234.515479 66.9136 BFGS: 153 16:12:45 -235.119056 65.4822 BFGS: 154 16:12:45 -235.743459 64.0076 BFGS: 155 16:12:46 -236.383662 62.5013 BFGS: 156 16:12:46 -237.041336 60.9623 BFGS: 157 16:12:46 -237.716028 59.3939 BFGS: 158 16:12:46 -238.402443 57.8031 BFGS: 159 16:12:46 -239.098010 56.1958 BFGS: 160 16:12:47 -239.800825 54.5794 BFGS: 161 16:12:47 -240.501454 52.9626 BFGS: 162 16:12:47 -241.195556 51.3550 BFGS: 163 16:12:47 -241.875488 49.7672 BFGS: 164 16:12:48 -242.528929 48.2138 BFGS: 165 16:12:48 -243.119754 46.7257 BFGS: 166 16:12:48 -244.074873 45.1447 BFGS: 167 16:12:48 -244.612021 43.7731 BFGS: 168 16:12:49 -245.132883 42.4531 BFGS: 169 16:12:49 -245.655006 41.3499 BFGS: 170 16:12:49 -246.157932 40.2927 BFGS: 171 16:12:50 -246.660245 39.2546 BFGS: 172 16:12:50 -247.174554 38.2223 BFGS: 173 16:12:50 -247.696527 37.2024 BFGS: 174 16:12:51 -248.225567 36.2019 BFGS: 175 16:12:51 -248.775273 35.2059 BFGS: 176 16:12:51 -249.342711 34.2183 BFGS: 177 16:12:51 -249.931154 33.2412 BFGS: 178 16:12:51 -250.542700 32.2763 BFGS: 179 16:12:51 -251.178543 31.3264 BFGS: 180 16:12:51 -251.838809 30.3947 BFGS: 181 16:12:51 -252.522462 29.4853 BFGS: 182 16:12:52 -253.227609 28.6021 BFGS: 183 16:12:52 -253.928028 27.7619 BFGS: 184 16:12:52 -254.664091 26.9434 BFGS: 185 16:12:52 -255.410824 26.1595 BFGS: 186 16:12:52 -256.170942 25.4076 BFGS: 187 16:12:52 -256.929175 24.6982 BFGS: 188 16:12:52 -257.687302 24.0257 BFGS: 189 16:12:52 -258.442900 23.3886 BFGS: 190 16:12:53 -259.194334 22.7852 BFGS: 191 16:12:53 -259.940573 22.2132 BFGS: 192 16:12:53 -260.680125 21.6726 BFGS: 193 16:12:53 -261.413937 21.1571 BFGS: 194 16:12:53 -262.140910 20.6659 BFGS: 195 16:12:53 -262.861516 20.1971 BFGS: 196 16:12:53 -263.575749 19.7486 BFGS: 197 16:12:53 -264.284397 19.3186 BFGS: 198 16:12:54 -264.987526 18.9053 BFGS: 199 16:12:54 -265.686441 18.5100 BFGS: 200 16:12:54 -266.404886 18.1318 BFGS: 201 16:12:54 -267.065998 17.7392 BFGS: 202 16:12:54 -267.796986 17.4159 BFGS: 203 16:12:54 -268.416904 17.0156 BFGS: 204 16:12:54 -269.114964 16.7851 BFGS: 205 16:12:55 -269.737574 16.3977 BFGS: 206 16:12:55 -270.449999 16.1208 BFGS: 207 16:12:55 -271.099791 15.7779 BFGS: 208 16:12:55 -271.799784 15.4847 BFGS: 209 16:12:55 -272.466809 15.1649 BFGS: 210 16:12:55 -273.156879 14.8758 BFGS: 211 16:12:55 -273.835780 14.5714 BFGS: 212 16:12:55 -274.514291 14.2647 BFGS: 213 16:12:56 -275.209264 13.9820 BFGS: 214 16:12:56 -275.893011 13.8818 BFGS: 215 16:12:56 -276.594369 13.7448 BFGS: 216 16:12:56 -277.275268 13.6293 BFGS: 217 16:12:56 -277.968155 13.4622 BFGS: 218 16:12:57 -278.645157 13.3284 BFGS: 219 16:12:57 -279.328126 13.1273 BFGS: 220 16:12:57 -280.001902 12.9664 BFGS: 221 16:12:57 -280.687019 12.7414 BFGS: 222 16:12:57 -281.374833 12.5813 BFGS: 223 16:12:57 -282.045171 12.5445 BFGS: 224 16:12:58 -282.726886 12.4326 BFGS: 225 16:12:58 -283.387120 12.4123 BFGS: 226 16:12:58 -284.069255 12.2552 BFGS: 227 16:12:58 -284.719099 12.1955 BFGS: 228 16:12:58 -285.385969 12.0051 BFGS: 229 16:12:58 -286.024371 11.8973 BFGS: 230 16:12:58 -286.672830 11.6755 BFGS: 231 16:12:59 -287.296915 11.5246 BFGS: 232 16:12:59 -287.922937 11.2805 BFGS: 233 16:12:59 -288.529679 11.1761 BFGS: 234 16:12:59 -289.133524 11.0356 BFGS: 235 16:12:59 -289.718653 10.9294 BFGS: 236 16:13:00 -290.295340 10.7869 BFGS: 237 16:13:00 -290.855101 10.6605 BFGS: 238 16:13:00 -291.406295 10.5098 BFGS: 239 16:13:00 -291.934959 10.3768 BFGS: 240 16:13:01 -292.455942 10.2060 BFGS: 241 16:13:01 -292.948781 10.0826 BFGS: 242 16:13:01 -293.436999 9.8848 BFGS: 243 16:13:01 -293.891248 9.7692 BFGS: 244 16:13:01 -294.347271 9.5319 BFGS: 245 16:13:01 -294.758454 9.4306 BFGS: 246 16:13:02 -295.176662 9.1756 BFGS: 247 16:13:02 -295.549374 9.0646 BFGS: 248 16:13:02 -295.920185 8.8320 BFGS: 249 16:13:02 -296.258830 8.6833 BFGS: 250 16:13:03 -296.586027 8.4784 BFGS: 251 16:13:03 -296.887795 8.3238 BFGS: 252 16:13:03 -297.175420 8.1354 BFGS: 253 16:13:03 -297.442276 7.9927 BFGS: 254 16:13:04 -297.695535 7.8164 BFGS: 255 16:13:04 -297.931112 7.6769 BFGS: 256 16:13:04 -298.153408 7.5294 BFGS: 257 16:13:04 -298.363425 7.4035 BFGS: 258 16:13:04 -298.561902 7.2940 BFGS: 259 16:13:04 -298.755519 7.1862 BFGS: 260 16:13:04 -298.937869 7.1086 BFGS: 261 16:13:04 -299.117701 6.9962 BFGS: 262 16:13:04 -299.290273 6.9525 BFGS: 263 16:13:04 -299.463643 7.0488 BFGS: 264 16:13:05 -299.632953 7.2931 BFGS: 265 16:13:05 -299.805134 7.6107 BFGS: 266 16:13:05 -299.976813 7.8308 BFGS: 267 16:13:05 -300.152798 8.0558 BFGS: 268 16:13:05 -300.328305 8.2357 BFGS: 269 16:13:05 -300.508109 8.4512 BFGS: 270 16:13:05 -300.689621 8.6089 BFGS: 271 16:13:05 -300.875622 8.7699 BFGS: 272 16:13:05 -301.064651 8.8699 BFGS: 273 16:13:06 -301.256523 8.9842 BFGS: 274 16:13:06 -301.454068 9.0898 BFGS: 275 16:13:06 -301.654833 9.1610 BFGS: 276 16:13:06 -301.861214 9.2426 BFGS: 277 16:13:06 -302.069145 9.2564 BFGS: 278 16:13:06 -302.283160 9.3323 BFGS: 279 16:13:06 -302.500718 9.3532 BFGS: 280 16:13:06 -302.728017 9.3843 BFGS: 281 16:13:07 -302.966490 9.3808 BFGS: 282 16:13:07 -303.215931 9.3666 BFGS: 283 16:13:07 -303.477497 9.3258 BFGS: 284 16:13:07 -303.754224 9.2762 BFGS: 285 16:13:07 -304.049201 9.1975 BFGS: 286 16:13:07 -304.365356 9.0834 BFGS: 287 16:13:07 -304.703578 8.9404 BFGS: 288 16:13:08 -305.062997 8.7376 BFGS: 289 16:13:08 -305.444253 8.5228 BFGS: 290 16:13:08 -305.848920 8.2684 BFGS: 291 16:13:08 -306.277943 7.9867 BFGS: 292 16:13:08 -306.733925 7.8205 BFGS: 293 16:13:08 -307.217231 8.0506 BFGS: 294 16:13:09 -307.731105 8.2848 BFGS: 295 16:13:09 -308.275576 8.5443 BFGS: 296 16:13:09 -308.854796 8.8071 BFGS: 297 16:13:09 -309.470166 9.1049 BFGS: 298 16:13:09 -310.126070 9.4086 BFGS: 299 16:13:10 -310.822219 9.7549 BFGS: 300 16:13:10 -311.562735 10.1257 BFGS: 301 16:13:10 -312.346914 10.5233 BFGS: 302 16:13:10 -313.184599 10.9331 BFGS: 303 16:13:11 -314.073966 11.3902 BFGS: 304 16:13:11 -315.023444 11.8539 BFGS: 305 16:13:12 -316.026513 12.3939 BFGS: 306 16:13:12 -317.098696 12.9411 BFGS: 307 16:13:12 -318.231511 13.5750 BFGS: 308 16:13:12 -319.448082 14.1915 BFGS: 309 16:13:13 -320.729445 14.9197 BFGS: 310 16:13:13 -322.113393 15.6096 BFGS: 311 16:13:13 -323.555738 16.4768 BFGS: 312 16:13:13 -325.147725 17.1942 BFGS: 313 16:13:14 -326.731492 18.3469 BFGS: 314 16:13:14 -327.906664 20.4350 BFGS: 315 16:13:14 -329.932716 21.1899 BFGS: 316 16:13:15 -331.914235 22.1926 BFGS: 317 16:13:15 -334.137406 23.0738 BFGS: 318 16:13:15 -336.405183 24.1094 BFGS: 319 16:13:15 -338.893402 25.0135 BFGS: 320 16:13:16 -341.409881 25.9983 BFGS: 321 16:13:16 -344.026739 26.5436 BFGS: 322 16:13:16 -346.401845 26.8833 BFGS: 323 16:13:16 -349.012601 27.9044 BFGS: 324 16:13:17 -351.786538 28.1825 BFGS: 325 16:13:17 -354.314086 27.8289 BFGS: 326 16:13:17 -356.617910 27.1014 BFGS: 327 16:13:17 -358.702716 26.0557 BFGS: 328 16:13:18 -360.632582 24.8926 BFGS: 329 16:13:18 -362.423211 23.6593 BFGS: 330 16:13:18 -364.073607 22.4301 BFGS: 331 16:13:19 -365.620815 21.2460 BFGS: 332 16:13:19 -367.079812 20.1811 BFGS: 333 16:13:19 -368.466615 19.2435 BFGS: 334 16:13:20 -369.801834 18.4453 BFGS: 335 16:13:20 -371.090487 17.7976 BFGS: 336 16:13:20 -372.352431 17.2834 BFGS: 337 16:13:21 -373.579638 16.8907 BFGS: 338 16:13:21 -374.789252 16.5920 BFGS: 339 16:13:21 -375.971076 16.3712 BFGS: 340 16:13:22 -377.116382 16.1998 BFGS: 341 16:13:22 -378.231530 16.0878 BFGS: 342 16:13:23 -379.276715 15.9961 BFGS: 343 16:13:23 -380.302835 15.9373 BFGS: 344 16:13:23 -381.235522 15.8531 BFGS: 345 16:13:24 -382.161145 15.7816 BFGS: 346 16:13:24 -382.975942 15.7089 BFGS: 347 16:13:24 -383.793842 15.5814 BFGS: 348 16:13:25 -384.495282 15.5193 BFGS: 349 16:13:25 -385.191244 15.3473 BFGS: 350 16:13:25 -385.801641 15.2666 BFGS: 351 16:13:26 -386.392655 15.0746 BFGS: 352 16:13:26 -386.925973 14.9568 BFGS: 353 16:13:27 -387.437488 14.7649 BFGS: 354 16:13:27 -387.910949 14.6299 BFGS: 355 16:13:27 -388.365574 14.4584 BFGS: 356 16:13:28 -388.796382 14.3349 BFGS: 357 16:13:28 -389.215587 14.1869 BFGS: 358 16:13:29 -389.619473 14.0781 BFGS: 359 16:13:29 -390.016539 13.9542 BFGS: 360 16:13:29 -390.405855 13.8669 BFGS: 361 16:13:30 -390.790299 13.7987 BFGS: 362 16:13:30 -391.172348 13.7227 BFGS: 363 16:13:30 -391.551678 13.6700 BFGS: 364 16:13:31 -391.929424 13.6367 BFGS: 365 16:13:31 -392.307288 13.5913 BFGS: 366 16:13:32 -392.683702 13.5810 BFGS: 367 16:13:32 -393.060659 13.5587 BFGS: 368 16:13:32 -393.436558 13.7489 BFGS: 369 16:13:33 -393.814498 14.0182 BFGS: 370 16:13:33 -394.194918 14.2867 BFGS: 371 16:13:34 -394.576645 14.5607 BFGS: 372 16:13:34 -394.963886 14.8344 BFGS: 373 16:13:35 -395.352767 15.1159 BFGS: 374 16:13:35 -395.751434 15.3927 BFGS: 375 16:13:35 -396.146682 15.6935 BFGS: 376 16:13:36 -396.487824 16.0484 BFGS: 377 16:13:36 -396.924230 16.3255 BFGS: 378 16:13:37 -397.352995 16.6222 BFGS: 379 16:13:37 -397.794993 17.0536 BFGS: 380 16:13:38 -398.245237 17.5243 BFGS: 381 16:13:38 -398.706745 17.9584 BFGS: 382 16:13:38 -399.178982 18.3981 BFGS: 383 16:13:39 -399.662684 18.8314 BFGS: 384 16:13:39 -400.159459 19.2511 BFGS: 385 16:13:40 -400.668494 19.6865 BFGS: 386 16:13:40 -401.192443 20.1046 BFGS: 387 16:13:41 -401.733073 20.4669 BFGS: 388 16:13:41 -402.286060 20.8816 BFGS: 389 16:13:42 -402.855497 21.2555 BFGS: 390 16:13:42 -403.440824 21.6465 BFGS: 391 16:13:43 -404.043736 22.0047 BFGS: 392 16:13:43 -404.664001 22.3728 BFGS: 393 16:13:44 -405.304229 22.7145 BFGS: 394 16:13:44 -405.962834 23.0763 BFGS: 395 16:13:45 -406.641934 23.4003 BFGS: 396 16:13:45 -407.340596 23.7383 BFGS: 397 16:13:46 -408.060421 24.0469 BFGS: 398 16:13:46 -408.801471 24.3720 BFGS: 399 16:13:46 -409.565194 24.7155 BFGS: 400 16:13:47 -410.352354 24.9644 BFGS: 401 16:13:48 -411.162569 25.3109 BFGS: 402 16:13:48 -411.997926 25.5273 BFGS: 403 16:13:49 -412.857171 25.8185 BFGS: 404 16:13:50 -413.742706 26.0845 BFGS: 405 16:13:50 -414.654322 26.3359 BFGS: 406 16:13:50 -415.592806 26.5712 BFGS: 407 16:13:51 -416.558236 26.8136 BFGS: 408 16:13:51 -417.551488 27.0372 BFGS: 409 16:13:52 -418.572832 27.2605 BFGS: 410 16:13:52 -419.622997 27.6219 BFGS: 411 16:13:52 -420.705635 28.0301 BFGS: 412 16:13:53 -421.817246 28.4175 BFGS: 413 16:13:53 -422.959044 28.8058 BFGS: 414 16:13:54 -424.131481 29.2309 BFGS: 415 16:13:54 -425.336613 29.7061 BFGS: 416 16:13:54 -426.572151 30.1310 BFGS: 417 16:13:55 -427.839847 30.5778 BFGS: 418 16:13:55 -429.137872 30.9861 BFGS: 419 16:13:56 -430.467998 31.4238 BFGS: 420 16:13:56 -431.828008 31.8000 BFGS: 421 16:13:56 -433.219618 32.2086 BFGS: 422 16:13:56 -434.642280 32.5611 BFGS: 423 16:13:57 -436.098001 32.9595 BFGS: 424 16:13:57 -437.583513 33.2933 BFGS: 425 16:13:57 -439.099035 33.6367 BFGS: 426 16:13:57 -440.643295 33.9765 BFGS: 427 16:13:58 -442.216912 34.3577 BFGS: 428 16:13:58 -443.818559 34.7386 BFGS: 429 16:13:58 -445.449454 35.1165 BFGS: 430 16:13:58 -447.106735 35.4897 BFGS: 431 16:13:59 -448.791811 35.8610 BFGS: 432 16:13:59 -450.502384 36.2287 BFGS: 433 16:13:59 -452.239916 36.5949 BFGS: 434 16:14:00 -454.002251 36.9843 BFGS: 435 16:14:00 -455.795053 37.4011 BFGS: 436 16:14:00 -457.613369 37.7634 BFGS: 437 16:14:01 -459.458658 38.1259 BFGS: 438 16:14:01 -461.325688 38.4843 BFGS: 439 16:14:01 -463.221634 38.8551 BFGS: 440 16:14:02 -465.137174 39.2105 BFGS: 441 16:14:02 -467.086086 39.5747 BFGS: 442 16:14:02 -469.023537 39.9458 BFGS: 443 16:14:03 -471.026316 40.3049 BFGS: 444 16:14:03 -473.030359 40.6659 BFGS: 445 16:14:04 -475.090239 41.0196 BFGS: 446 16:14:04 -477.154349 41.4096 BFGS: 447 16:14:04 -479.227172 41.7888 BFGS: 448 16:14:04 -481.330328 42.1629 BFGS: 449 16:14:05 -483.465090 42.5357 BFGS: 450 16:14:05 -485.630335 42.9252 BFGS: 451 16:14:05 -487.827502 43.3437 BFGS: 452 16:14:06 -490.056070 43.7333 BFGS: 453 16:14:06 -492.314927 44.1344 BFGS: 454 16:14:06 -494.606473 44.5568 BFGS: 455 16:14:06 -496.933605 45.0243 BFGS: 456 16:14:07 -499.297757 45.4677 BFGS: 457 16:14:07 -501.697729 45.9355 BFGS: 458 16:14:07 -504.135839 46.3676 BFGS: 459 16:14:08 -506.610947 46.8063 BFGS: 460 16:14:08 -509.124528 47.2520 BFGS: 461 16:14:09 -511.678086 47.7158 BFGS: 462 16:14:09 -514.273758 48.1862 BFGS: 463 16:14:10 -516.912672 48.6632 BFGS: 464 16:14:10 -519.596350 49.1354 BFGS: 465 16:14:10 -522.326606 49.6245 BFGS: 466 16:14:10 -525.105070 50.1080 BFGS: 467 16:14:11 -527.933391 50.6052 BFGS: 468 16:14:11 -530.813391 51.1058 BFGS: 469 16:14:12 -533.746476 51.5993 BFGS: 470 16:14:12 -536.734949 52.0937 BFGS: 471 16:14:12 -539.780722 52.5871 BFGS: 472 16:14:13 -542.885731 53.0775 BFGS: 473 16:14:13 -546.051929 53.5621 BFGS: 474 16:14:13 -549.281276 54.0378 BFGS: 475 16:14:14 -552.575891 54.5000 BFGS: 476 16:14:14 -555.938618 54.9656 BFGS: 477 16:14:14 -559.370427 55.3903 BFGS: 478 16:14:14 -562.873135 55.7870 BFGS: 479 16:14:14 -566.449844 56.1505 BFGS: 480 16:14:15 -570.103351 56.4716 BFGS: 481 16:14:15 -573.835183 56.7828 BFGS: 482 16:14:16 -577.646655 56.9984 BFGS: 483 16:14:16 -581.540761 57.1429 BFGS: 484 16:14:16 -585.520670 57.1905 BFGS: 485 16:14:16 -589.594951 57.1249 BFGS: 486 16:14:17 -593.766762 56.9195 BFGS: 487 16:14:17 -598.053303 56.5497 BFGS: 488 16:14:18 -602.503642 55.9410 BFGS: 489 16:14:18 -607.002580 55.0729 BFGS: 490 16:14:18 -611.517659 53.9947 BFGS: 491 16:14:18 -616.012208 52.4900 BFGS: 492 16:14:19 -620.426551 50.5835 BFGS: 493 16:14:19 -624.696078 48.2457 BFGS: 494 16:14:19 -628.751857 45.5002 BFGS: 495 16:14:20 -632.519262 42.2655 BFGS: 496 16:14:20 -635.929466 38.6206 BFGS: 497 16:14:21 -638.923915 34.5638 BFGS: 498 16:14:21 -641.468096 30.1843 BFGS: 499 16:14:22 -643.557114 25.5839 BFGS: 500 16:14:22 -645.220461 20.7728 BFGS: 501 16:14:22 -646.522645 16.9903 BFGS: 502 16:14:22 -647.556714 17.0381 BFGS: 503 16:14:23 -648.435220 17.7212 BFGS: 504 16:14:23 -649.253529 18.4717 BFGS: 505 16:14:24 -650.080907 18.3689 BFGS: 506 16:14:24 -650.942946 16.7768 BFGS: 507 16:14:24 -651.824988 13.0697 BFGS: 508 16:14:24 -652.646008 9.2375 BFGS: 509 16:14:25 -652.932782 6.9162 BFGS: 510 16:14:25 -653.108016 5.5327 BFGS: 511 16:14:25 -653.162720 5.3964 BFGS: 512 16:14:26 -653.261543 6.1878 BFGS: 513 16:14:26 -653.456784 7.8952 BFGS: 514 16:14:26 -653.686545 8.0711 BFGS: 515 16:14:26 -653.891293 5.5090 BFGS: 516 16:14:27 -654.089410 4.9587 BFGS: 517 16:14:27 -654.195545 3.4727 BFGS: 518 16:14:28 -654.310487 3.5597 BFGS: 519 16:14:28 -654.450084 3.8827 BFGS: 520 16:14:28 -654.494426 3.6575 BFGS: 521 16:14:29 -654.504528 3.8762 BFGS: 522 16:14:29 -654.507247 3.6784 BFGS: 523 16:14:29 -654.509786 3.5497 BFGS: 524 16:14:30 -654.516101 3.4289 BFGS: 525 16:14:30 -654.525610 3.4182 BFGS: 526 16:14:31 -654.552718 3.4860 BFGS: 527 16:14:31 -654.600406 3.5162 BFGS: 528 16:14:31 -654.662594 3.0832 BFGS: 529 16:14:31 -654.725067 3.3359 BFGS: 530 16:14:32 -654.748946 2.0343 BFGS: 531 16:14:32 -654.750347 2.0159 BFGS: 532 16:14:32 -654.751616 1.9520 BFGS: 533 16:14:33 -654.754547 1.8214 BFGS: 534 16:14:33 -654.757801 1.7994 BFGS: 535 16:14:33 -654.760242 1.8837 BFGS: 536 16:14:34 -654.760847 1.9007 BFGS: 537 16:14:34 -654.761014 1.8952 BFGS: 538 16:14:35 -654.761092 1.8886 BFGS: 539 16:14:35 -654.761121 1.8861 BFGS: 540 16:14:35 -654.761421 1.8789 BFGS: 541 16:14:36 -654.762350 1.8657 BFGS: 542 16:14:36 -654.764108 2.3648 BFGS: 543 16:14:36 -654.769294 3.2896 BFGS: 544 16:14:37 -654.781408 4.5276 BFGS: 545 16:14:37 -654.808708 5.9222 BFGS: 546 16:14:38 -654.854801 6.3521 BFGS: 547 16:14:38 -654.901739 4.4010 BFGS: 548 16:14:39 -654.922711 1.4033 BFGS: 549 16:14:39 -654.925823 0.1052 BFGS: 550 16:14:40 -654.925968 0.0416 BFGS: 551 16:14:40 -654.925973 0.0138 BFGS: 552 16:14:40 -654.925974 0.0021 BFGS: 553 16:14:41 -654.925974 0.0003 BFGS: 554 16:14:41 -654.925974 0.0001 BFGS: 555 16:14:41 -654.925974 0.0000 BFGS: 556 16:14:41 -654.925974 0.0000 BFGS: 557 16:14:42 -654.925974 0.0000 BFGS: 558 16:14:42 -654.925974 0.0000 BFGS: 559 16:14:43 -654.925974 0.0000 Minimization converged after 559 steps. Maximum force component: 6.4140421151787086e-09 eV/Angstrom Maximum stress component: 1.0196219707547038e-09 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'] basis = [[7.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 1.00000000e+00 7.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 4.14887310e-18 7.50000000e-01] [2.50000000e-01 1.00000000e+00 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [1.00000000e+00 7.50000000e-01 2.50000000e-01] [4.55503287e-13 7.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [4.55251784e-13 2.50000000e-01 7.50000000e-01] [1.00000000e+00 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[2.653430056554148, -1.916261439856752e-15, 0.42367217549997155], [-1.5323500070166526e-14, 4.27234040036179, 2.363896272157837e-14], [0.9898999644719754, 7.517099010749905e-15, 2.3212859536874615]]) forces = [[ 3.47201656e-09 -1.24260783e-23 -2.05207955e-09] [-3.47201656e-09 1.24261322e-23 2.05207955e-09] [ 3.47201656e-09 -1.24260783e-23 -2.05207955e-09] [-3.47201656e-09 1.24260783e-23 2.05207955e-09] [ 4.84737457e-09 -6.88532465e-24 -1.15446948e-10] [-4.84737457e-09 6.88537857e-24 1.15446948e-10] [ 4.84737457e-09 -6.88532465e-24 -1.15446948e-10] [-4.84737457e-09 6.88532465e-24 1.15446948e-10] [ 2.10896831e-09 6.41404212e-09 1.22586138e-09] [-2.10896831e-09 6.41404212e-09 -1.22586138e-09] [ 2.10896831e-09 6.41404212e-09 1.22586138e-09] [-2.10896831e-09 6.41404212e-09 -1.22586138e-09] [-2.10896831e-09 -6.41404212e-09 -1.22586138e-09] [ 2.10896831e-09 -6.41404212e-09 1.22586138e-09] [-2.10896831e-09 -6.41404212e-09 -1.22586138e-09] [ 2.10896831e-09 -6.41404212e-09 1.22586138e-09]] stress = [ 5.28792872e-10 1.01962197e-09 -6.17968942e-10 1.57807954e-24 5.20096015e-10 2.88630157e-25] energy per atom = -40.932873349549844 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC16_12_2ij, while relaxed is A_tI2_139_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.