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 09:36:34 -45.227421 39.116015 BFGS: 1 09:36:34 -55.972723 3.982166 BFGS: 2 09:36:34 -58.121201 3.759346 BFGS: 3 09:36:34 -61.365089 4.372403 BFGS: 4 09:36:34 -65.295875 5.720424 BFGS: 5 09:36:34 -66.858188 20.431978 BFGS: 6 09:36:34 -73.822014 18.647455 BFGS: 7 09:36:35 -82.264276 17.041201 BFGS: 8 09:36:35 -92.336473 16.971995 BFGS: 9 09:36:36 -104.465514 18.122497 BFGS: 10 09:36:36 -118.819624 19.832995 BFGS: 11 09:36:37 -134.826701 20.564111 BFGS: 12 09:36:38 -150.050173 16.888508 BFGS: 13 09:36:38 -157.875218 3.439107 BFGS: 14 09:36:38 -157.960169 2.933818 BFGS: 15 09:36:38 -157.526544 13.324896 BFGS: 16 09:36:38 -158.745138 4.764066 BFGS: 17 09:36:38 -160.316828 6.261044 BFGS: 18 09:36:39 -162.626155 7.479234 BFGS: 19 09:36:39 -165.826885 10.703483 BFGS: 20 09:36:39 -169.434264 12.335723 BFGS: 21 09:36:39 -172.885735 24.590580 BFGS: 22 09:36:39 -175.428390 40.383300 BFGS: 23 09:36:39 -180.968655 31.678647 BFGS: 24 09:36:39 -185.759138 23.471745 BFGS: 25 09:36:39 -187.866227 14.142239 BFGS: 26 09:36:39 -188.942507 10.321696 BFGS: 27 09:36:39 -190.024165 9.175680 BFGS: 28 09:36:39 -191.021229 8.246485 BFGS: 29 09:36:39 -191.819475 7.367460 BFGS: 30 09:36:40 -192.497669 7.359484 BFGS: 31 09:36:40 -193.120354 7.804769 BFGS: 32 09:36:40 -193.734111 8.295127 BFGS: 33 09:36:40 -194.361489 8.879229 BFGS: 34 09:36:40 -194.975976 9.674449 BFGS: 35 09:36:40 -195.613577 10.680873 BFGS: 36 09:36:40 -196.158773 12.071023 BFGS: 37 09:36:40 -197.825992 7.592849 BFGS: 38 09:36:40 -198.716555 6.920104 BFGS: 39 09:36:40 -199.556288 6.370948 BFGS: 40 09:36:40 -200.356829 6.093757 BFGS: 41 09:36:40 -201.097300 5.823801 BFGS: 42 09:36:40 -201.748713 5.467554 BFGS: 43 09:36:40 -202.317534 5.208080 BFGS: 44 09:36:41 -202.829715 5.648915 BFGS: 45 09:36:41 -203.279566 5.585981 BFGS: 46 09:36:41 -203.688445 5.300194 BFGS: 47 09:36:42 -204.018665 4.471528 BFGS: 48 09:36:42 -204.333343 3.981200 BFGS: 49 09:36:43 -204.574481 4.034370 BFGS: 50 09:36:43 -204.793279 4.375425 BFGS: 51 09:36:44 -204.983977 4.646508 BFGS: 52 09:36:44 -205.159596 4.870066 BFGS: 53 09:36:44 -205.327493 5.254654 BFGS: 54 09:36:45 -205.493098 5.820988 BFGS: 55 09:36:45 -205.659183 6.393603 BFGS: 56 09:36:45 -205.826924 6.982472 BFGS: 57 09:36:46 -205.994399 7.612532 BFGS: 58 09:36:46 -206.161507 8.268072 BFGS: 59 09:36:47 -206.328421 8.956348 BFGS: 60 09:36:47 -206.495210 9.675610 BFGS: 61 09:36:48 -206.661997 10.429713 BFGS: 62 09:36:48 -206.829540 11.217114 BFGS: 63 09:36:49 -206.998601 12.051390 BFGS: 64 09:36:50 -207.168703 12.903592 BFGS: 65 09:36:50 -207.339275 13.813859 BFGS: 66 09:36:50 -207.510271 14.758992 BFGS: 67 09:36:51 -207.681971 15.761344 BFGS: 68 09:36:51 -207.854958 16.794577 BFGS: 69 09:36:52 -208.029612 17.907710 BFGS: 70 09:36:53 -208.203512 19.033797 BFGS: 71 09:36:53 -208.377610 20.240834 BFGS: 72 09:36:54 -208.549640 21.459737 BFGS: 73 09:36:54 -208.724371 22.770828 BFGS: 74 09:36:55 -208.897831 24.054331 BFGS: 75 09:36:55 -209.071571 25.442379 BFGS: 76 09:36:56 -209.242068 26.808155 BFGS: 77 09:36:56 -209.413904 28.316962 BFGS: 78 09:36:57 -209.579174 29.714229 BFGS: 79 09:36:57 -209.753258 31.537636 BFGS: 80 09:36:57 -209.930692 33.599404 BFGS: 81 09:36:58 -210.145240 35.262667 BFGS: 82 09:36:59 -210.350645 35.935763 BFGS: 83 09:36:59 -210.570908 36.998157 BFGS: 84 09:36:59 -210.777612 38.369257 BFGS: 85 09:37:00 -210.983945 39.980967 BFGS: 86 09:37:01 -211.185195 41.700206 BFGS: 87 09:37:01 -211.379975 43.496672 BFGS: 88 09:37:01 -211.570671 45.361993 BFGS: 89 09:37:02 -211.733403 47.174980 BFGS: 90 09:37:02 -211.926864 48.753674 BFGS: 91 09:37:03 -212.114534 49.631866 BFGS: 92 09:37:04 -212.307748 50.632208 BFGS: 93 09:37:05 -212.506223 51.565208 BFGS: 94 09:37:05 -212.708541 52.537056 BFGS: 95 09:37:06 -212.917886 53.396789 BFGS: 96 09:37:06 -213.135966 54.283883 BFGS: 97 09:37:07 -213.364100 55.071487 BFGS: 98 09:37:07 -213.607419 55.954227 BFGS: 99 09:37:08 -213.864270 56.807924 BFGS: 100 09:37:09 -214.143149 57.828848 BFGS: 101 09:37:09 -214.422165 58.963700 BFGS: 102 09:37:10 -214.718745 59.975997 BFGS: 103 09:37:10 -215.009720 61.039193 BFGS: 104 09:37:11 -215.298136 62.079054 BFGS: 105 09:37:12 -215.595767 63.056923 BFGS: 106 09:37:13 -215.903198 64.182275 BFGS: 107 09:37:13 -216.221057 65.362803 BFGS: 108 09:37:14 -216.546068 66.514183 BFGS: 109 09:37:15 -216.877982 67.627670 BFGS: 110 09:37:16 -217.214057 68.711184 BFGS: 111 09:37:17 -217.548231 69.748076 BFGS: 112 09:37:18 -217.880886 70.744759 BFGS: 113 09:37:19 -218.211415 71.693288 BFGS: 114 09:37:19 -218.540326 72.608339 BFGS: 115 09:37:20 -218.853360 73.482705 BFGS: 116 09:37:21 -219.203179 74.305362 BFGS: 117 09:37:21 -219.441443 75.191195 BFGS: 118 09:37:22 -219.733189 75.903227 BFGS: 119 09:37:23 -220.048980 76.577705 BFGS: 120 09:37:24 -220.380871 77.232089 BFGS: 121 09:37:24 -220.725984 77.869819 BFGS: 122 09:37:25 -221.083778 78.478163 BFGS: 123 09:37:26 -221.447635 79.100598 BFGS: 124 09:37:26 -221.812437 79.735602 BFGS: 125 09:37:27 -222.190463 80.327774 BFGS: 126 09:37:28 -222.580057 80.888600 BFGS: 127 09:37:29 -222.984236 81.400549 BFGS: 128 09:37:29 -223.402810 81.864523 BFGS: 129 09:37:30 -223.836169 82.269333 BFGS: 130 09:37:31 -224.281038 82.630525 BFGS: 131 09:37:31 -224.736248 82.924253 BFGS: 132 09:37:32 -225.210606 83.085105 BFGS: 133 09:37:33 -225.703624 83.107409 BFGS: 134 09:37:34 -226.203920 83.037710 BFGS: 135 09:37:34 -226.714629 82.861705 BFGS: 136 09:37:35 -227.221529 82.700708 BFGS: 137 09:37:35 -227.735221 82.463854 BFGS: 138 09:37:36 -228.175472 82.321291 BFGS: 139 09:37:37 -228.585351 82.015591 BFGS: 140 09:37:38 -228.967815 81.702295 BFGS: 141 09:37:38 -229.350055 81.207913 BFGS: 142 09:37:40 -229.725898 80.677709 BFGS: 143 09:37:41 -230.106432 79.983569 BFGS: 144 09:37:41 -230.478397 79.315722 BFGS: 145 09:37:42 -230.869007 78.408948 BFGS: 146 09:37:43 -231.244705 77.677994 BFGS: 147 09:37:44 -231.723597 73.666345 BFGS: 148 09:37:45 -232.301336 72.240976 BFGS: 149 09:37:46 -232.829036 70.950933 BFGS: 150 09:37:46 -233.373799 69.642425 BFGS: 151 09:37:47 -233.933897 68.301329 BFGS: 152 09:37:48 -234.515479 66.913565 BFGS: 153 09:37:48 -235.119056 65.482203 BFGS: 154 09:37:49 -235.743459 64.007640 BFGS: 155 09:37:50 -236.383662 62.501262 BFGS: 156 09:37:51 -237.041336 60.962274 BFGS: 157 09:37:52 -237.716028 59.393873 BFGS: 158 09:37:52 -238.402443 57.803123 BFGS: 159 09:37:53 -239.098010 56.195800 BFGS: 160 09:37:53 -239.800825 54.579380 BFGS: 161 09:37:54 -240.501454 52.962616 BFGS: 162 09:37:55 -241.195556 51.354985 BFGS: 163 09:37:56 -241.875488 49.767216 BFGS: 164 09:37:56 -242.528929 48.213778 BFGS: 165 09:37:57 -243.119754 46.725714 BFGS: 166 09:37:58 -244.074873 45.144747 BFGS: 167 09:37:58 -244.612021 43.773122 BFGS: 168 09:37:59 -245.132883 42.453090 BFGS: 169 09:38:00 -245.655006 41.349913 BFGS: 170 09:38:01 -246.157932 40.292655 BFGS: 171 09:38:01 -246.660245 39.254638 BFGS: 172 09:38:02 -247.174554 38.222343 BFGS: 173 09:38:02 -247.696527 37.202362 BFGS: 174 09:38:03 -248.225567 36.201895 BFGS: 175 09:38:04 -248.775273 35.205914 BFGS: 176 09:38:04 -249.342711 34.218319 BFGS: 177 09:38:05 -249.931154 33.241184 BFGS: 178 09:38:05 -250.542700 32.276317 BFGS: 179 09:38:06 -251.178543 31.326363 BFGS: 180 09:38:07 -251.838809 30.394713 BFGS: 181 09:38:08 -252.522462 29.485276 BFGS: 182 09:38:09 -253.227609 28.602144 BFGS: 183 09:38:09 -253.928028 27.761932 BFGS: 184 09:38:10 -254.664091 26.943409 BFGS: 185 09:38:11 -255.410824 26.159528 BFGS: 186 09:38:12 -256.170942 25.407635 BFGS: 187 09:38:13 -256.929175 24.698175 BFGS: 188 09:38:14 -257.687302 24.025682 BFGS: 189 09:38:14 -258.442900 23.388618 BFGS: 190 09:38:14 -259.194334 22.785161 BFGS: 191 09:38:15 -259.940573 22.213175 BFGS: 192 09:38:15 -260.680125 21.672552 BFGS: 193 09:38:16 -261.413937 21.157066 BFGS: 194 09:38:17 -262.140910 20.665905 BFGS: 195 09:38:18 -262.861516 20.197097 BFGS: 196 09:38:18 -263.575749 19.748567 BFGS: 197 09:38:19 -264.284397 19.318607 BFGS: 198 09:38:19 -264.987526 18.905329 BFGS: 199 09:38:20 -265.686441 18.509987 BFGS: 200 09:38:20 -266.404886 18.131792 BFGS: 201 09:38:21 -267.065998 17.739164 BFGS: 202 09:38:21 -267.796986 17.415936 BFGS: 203 09:38:22 -268.416904 17.015612 BFGS: 204 09:38:23 -269.114964 16.785068 BFGS: 205 09:38:24 -269.737574 16.397671 BFGS: 206 09:38:25 -270.449999 16.120779 BFGS: 207 09:38:25 -271.099791 15.777855 BFGS: 208 09:38:25 -271.799784 15.484716 BFGS: 209 09:38:26 -272.466809 15.164942 BFGS: 210 09:38:26 -273.156879 14.875832 BFGS: 211 09:38:26 -273.835780 14.571410 BFGS: 212 09:38:26 -274.514291 14.264725 BFGS: 213 09:38:27 -275.209264 13.982013 BFGS: 214 09:38:27 -275.893011 13.881769 BFGS: 215 09:38:27 -276.594369 13.744799 BFGS: 216 09:38:28 -277.275268 13.629323 BFGS: 217 09:38:28 -277.968155 13.462229 BFGS: 218 09:38:28 -278.645157 13.328408 BFGS: 219 09:38:28 -279.328126 13.127269 BFGS: 220 09:38:28 -280.001902 12.966439 BFGS: 221 09:38:28 -280.687019 12.741371 BFGS: 222 09:38:30 -281.374833 12.581292 BFGS: 223 09:38:30 -282.045171 12.544506 BFGS: 224 09:38:31 -282.726886 12.432584 BFGS: 225 09:38:31 -283.387120 12.412267 BFGS: 226 09:38:32 -284.069255 12.255164 BFGS: 227 09:38:33 -284.719099 12.195510 BFGS: 228 09:38:34 -285.385969 12.005072 BFGS: 229 09:38:34 -286.024371 11.897321 BFGS: 230 09:38:35 -286.672830 11.675500 BFGS: 231 09:38:35 -287.296915 11.524642 BFGS: 232 09:38:36 -287.922937 11.280479 BFGS: 233 09:38:37 -288.529679 11.176115 BFGS: 234 09:38:38 -289.133524 11.035612 BFGS: 235 09:38:38 -289.718653 10.929384 BFGS: 236 09:38:39 -290.295340 10.786931 BFGS: 237 09:38:39 -290.855101 10.660461 BFGS: 238 09:38:40 -291.406295 10.509771 BFGS: 239 09:38:41 -291.934959 10.376794 BFGS: 240 09:38:42 -292.455942 10.206023 BFGS: 241 09:38:42 -292.948781 10.082568 BFGS: 242 09:38:42 -293.436999 9.884783 BFGS: 243 09:38:43 -293.891248 9.769215 BFGS: 244 09:38:43 -294.347271 9.531851 BFGS: 245 09:38:44 -294.758454 9.430573 BFGS: 246 09:38:44 -295.176662 9.175598 BFGS: 247 09:38:45 -295.549374 9.064614 BFGS: 248 09:38:45 -295.920185 8.832040 BFGS: 249 09:38:47 -296.258830 8.683345 BFGS: 250 09:38:47 -296.586027 8.478401 BFGS: 251 09:38:48 -296.887795 8.323804 BFGS: 252 09:38:49 -297.175420 8.135402 BFGS: 253 09:38:50 -297.442276 7.992721 BFGS: 254 09:38:50 -297.695535 7.816447 BFGS: 255 09:38:51 -297.931112 7.676941 BFGS: 256 09:38:52 -298.153408 7.529370 BFGS: 257 09:38:52 -298.363425 7.403470 BFGS: 258 09:38:53 -298.561902 7.293953 BFGS: 259 09:38:53 -298.755519 7.186213 BFGS: 260 09:38:54 -298.937869 7.108630 BFGS: 261 09:38:54 -299.117701 6.996223 BFGS: 262 09:38:55 -299.290273 6.952526 BFGS: 263 09:38:55 -299.463643 7.048786 BFGS: 264 09:38:56 -299.632953 7.293131 BFGS: 265 09:38:56 -299.805134 7.610680 BFGS: 266 09:38:57 -299.976813 7.830847 BFGS: 267 09:38:57 -300.152798 8.055816 BFGS: 268 09:38:57 -300.328305 8.235680 BFGS: 269 09:38:58 -300.508109 8.451240 BFGS: 270 09:38:58 -300.689621 8.608917 BFGS: 271 09:38:59 -300.875622 8.769865 BFGS: 272 09:38:59 -301.064651 8.869872 BFGS: 273 09:39:00 -301.256523 8.984187 BFGS: 274 09:39:00 -301.454068 9.089829 BFGS: 275 09:39:01 -301.654833 9.160961 BFGS: 276 09:39:01 -301.861214 9.242587 BFGS: 277 09:39:02 -302.069145 9.256361 BFGS: 278 09:39:03 -302.283160 9.332348 BFGS: 279 09:39:04 -302.500718 9.353212 BFGS: 280 09:39:04 -302.728017 9.384342 BFGS: 281 09:39:05 -302.966490 9.380839 BFGS: 282 09:39:05 -303.215931 9.366632 BFGS: 283 09:39:06 -303.477497 9.325778 BFGS: 284 09:39:07 -303.754224 9.276161 BFGS: 285 09:39:08 -304.049201 9.197510 BFGS: 286 09:39:09 -304.365356 9.083410 BFGS: 287 09:39:10 -304.703578 8.940424 BFGS: 288 09:39:11 -305.062997 8.737645 BFGS: 289 09:39:11 -305.444253 8.522786 BFGS: 290 09:39:12 -305.848920 8.268437 BFGS: 291 09:39:13 -306.277943 7.986741 BFGS: 292 09:39:13 -306.733925 7.820544 BFGS: 293 09:39:14 -307.217231 8.050584 BFGS: 294 09:39:14 -307.731105 8.284785 BFGS: 295 09:39:14 -308.275576 8.544311 BFGS: 296 09:39:15 -308.854796 8.807123 BFGS: 297 09:39:16 -309.470166 9.104908 BFGS: 298 09:39:16 -310.126070 9.408584 BFGS: 299 09:39:17 -310.822219 9.754890 BFGS: 300 09:39:18 -311.562735 10.125738 BFGS: 301 09:39:18 -312.346914 10.523260 BFGS: 302 09:39:18 -313.184599 10.933067 BFGS: 303 09:39:19 -314.073966 11.390217 BFGS: 304 09:39:20 -315.023444 11.853895 BFGS: 305 09:39:20 -316.026513 12.393936 BFGS: 306 09:39:21 -317.098696 12.941122 BFGS: 307 09:39:21 -318.231511 13.574970 BFGS: 308 09:39:21 -319.448082 14.191544 BFGS: 309 09:39:22 -320.729445 14.919737 BFGS: 310 09:39:23 -322.113393 15.609583 BFGS: 311 09:39:24 -323.555738 16.476770 BFGS: 312 09:39:25 -325.147725 17.194175 BFGS: 313 09:39:25 -326.731492 18.346881 BFGS: 314 09:39:26 -327.906664 20.434961 BFGS: 315 09:39:27 -329.932716 21.189913 BFGS: 316 09:39:28 -331.914235 22.192643 BFGS: 317 09:39:29 -334.137406 23.073777 BFGS: 318 09:39:30 -336.405183 24.109358 BFGS: 319 09:39:31 -338.893402 25.013508 BFGS: 320 09:39:32 -341.409881 25.998338 BFGS: 321 09:39:33 -344.026739 26.543618 BFGS: 322 09:39:33 -346.401845 26.883320 BFGS: 323 09:39:34 -349.012601 27.904442 BFGS: 324 09:39:35 -351.786538 28.182497 BFGS: 325 09:39:35 -354.314086 27.828866 BFGS: 326 09:39:36 -356.617910 27.101378 BFGS: 327 09:39:36 -358.702716 26.055684 BFGS: 328 09:39:37 -360.632582 24.892560 BFGS: 329 09:39:38 -362.423211 23.659343 BFGS: 330 09:39:38 -364.073607 22.430100 BFGS: 331 09:39:39 -365.620815 21.246007 BFGS: 332 09:39:40 -367.079812 20.181144 BFGS: 333 09:39:40 -368.466615 19.243539 BFGS: 334 09:39:41 -369.801834 18.445270 BFGS: 335 09:39:42 -371.090487 17.797646 BFGS: 336 09:39:43 -372.352431 17.283402 BFGS: 337 09:39:44 -373.579638 16.890739 BFGS: 338 09:39:45 -374.789252 16.591970 BFGS: 339 09:39:46 -375.971076 16.371203 BFGS: 340 09:39:47 -377.116382 16.199800 BFGS: 341 09:39:49 -378.231530 16.087810 BFGS: 342 09:39:50 -379.276715 15.996149 BFGS: 343 09:39:51 -380.302835 15.937254 BFGS: 344 09:39:51 -381.235522 15.853074 BFGS: 345 09:39:52 -382.161145 15.781592 BFGS: 346 09:39:53 -382.975942 15.708852 BFGS: 347 09:39:55 -383.793842 15.581360 BFGS: 348 09:39:56 -384.495282 15.519309 BFGS: 349 09:39:56 -385.191244 15.347297 BFGS: 350 09:39:57 -385.801641 15.266551 BFGS: 351 09:39:58 -386.392655 15.074617 BFGS: 352 09:39:59 -386.925973 14.956830 BFGS: 353 09:40:00 -387.437488 14.764888 BFGS: 354 09:40:01 -387.910949 14.629893 BFGS: 355 09:40:01 -388.365574 14.458353 BFGS: 356 09:40:02 -388.796382 14.334896 BFGS: 357 09:40:03 -389.215587 14.186858 BFGS: 358 09:40:03 -389.619473 14.078108 BFGS: 359 09:40:05 -390.016539 13.954176 BFGS: 360 09:40:06 -390.405855 13.866888 BFGS: 361 09:40:07 -390.790299 13.798721 BFGS: 362 09:40:08 -391.172348 13.722687 BFGS: 363 09:40:09 -391.551678 13.670012 BFGS: 364 09:40:09 -391.929424 13.636700 BFGS: 365 09:40:10 -392.307288 13.591303 BFGS: 366 09:40:10 -392.683702 13.581042 BFGS: 367 09:40:11 -393.060659 13.558683 BFGS: 368 09:40:12 -393.436558 13.748872 BFGS: 369 09:40:13 -393.814498 14.018173 BFGS: 370 09:40:14 -394.194918 14.286663 BFGS: 371 09:40:14 -394.576645 14.560749 BFGS: 372 09:40:15 -394.963886 14.834438 BFGS: 373 09:40:16 -395.352767 15.115891 BFGS: 374 09:40:16 -395.751434 15.392682 BFGS: 375 09:40:17 -396.146682 15.693525 BFGS: 376 09:40:18 -396.487824 16.048376 BFGS: 377 09:40:18 -396.924230 16.325547 BFGS: 378 09:40:19 -397.352995 16.622155 BFGS: 379 09:40:20 -397.794993 17.053609 BFGS: 380 09:40:21 -398.245237 17.524276 BFGS: 381 09:40:22 -398.706745 17.958381 BFGS: 382 09:40:23 -399.178982 18.398136 BFGS: 383 09:40:24 -399.662684 18.831445 BFGS: 384 09:40:25 -400.159459 19.251067 BFGS: 385 09:40:27 -400.668494 19.686488 BFGS: 386 09:40:28 -401.192443 20.104575 BFGS: 387 09:40:28 -401.733073 20.466886 BFGS: 388 09:40:30 -402.286060 20.881603 BFGS: 389 09:40:31 -402.855497 21.255548 BFGS: 390 09:40:32 -403.440824 21.646520 BFGS: 391 09:40:34 -404.043736 22.004654 BFGS: 392 09:40:35 -404.664001 22.372762 BFGS: 393 09:40:36 -405.304229 22.714494 BFGS: 394 09:40:37 -405.962834 23.076278 BFGS: 395 09:40:38 -406.641934 23.400263 BFGS: 396 09:40:38 -407.340596 23.738268 BFGS: 397 09:40:39 -408.060421 24.046930 BFGS: 398 09:40:40 -408.801471 24.372038 BFGS: 399 09:40:40 -409.565194 24.715458 BFGS: 400 09:40:41 -410.352354 24.964430 BFGS: 401 09:40:41 -411.162569 25.310915 BFGS: 402 09:40:43 -411.997926 25.527328 BFGS: 403 09:40:44 -412.857171 25.818543 BFGS: 404 09:40:45 -413.742706 26.084500 BFGS: 405 09:40:46 -414.654322 26.335874 BFGS: 406 09:40:47 -415.592806 26.571153 BFGS: 407 09:40:48 -416.558236 26.813614 BFGS: 408 09:40:49 -417.551488 27.037189 BFGS: 409 09:40:50 -418.572832 27.260499 BFGS: 410 09:40:51 -419.622997 27.621863 BFGS: 411 09:40:52 -420.705635 28.030100 BFGS: 412 09:40:53 -421.817246 28.417490 BFGS: 413 09:40:54 -422.959044 28.805839 BFGS: 414 09:40:55 -424.131481 29.230908 BFGS: 415 09:40:56 -425.336613 29.706101 BFGS: 416 09:40:57 -426.572151 30.131045 BFGS: 417 09:40:57 -427.839847 30.577805 BFGS: 418 09:40:58 -429.137872 30.986129 BFGS: 419 09:40:59 -430.467998 31.423827 BFGS: 420 09:41:00 -431.828008 31.799983 BFGS: 421 09:41:00 -433.219618 32.208641 BFGS: 422 09:41:02 -434.642280 32.561111 BFGS: 423 09:41:03 -436.098001 32.959511 BFGS: 424 09:41:04 -437.583513 33.293268 BFGS: 425 09:41:05 -439.099035 33.636734 BFGS: 426 09:41:05 -440.643295 33.976507 BFGS: 427 09:41:06 -442.216912 34.357677 BFGS: 428 09:41:07 -443.818559 34.738603 BFGS: 429 09:41:08 -445.449454 35.116455 BFGS: 430 09:41:09 -447.106735 35.489687 BFGS: 431 09:41:10 -448.791811 35.860967 BFGS: 432 09:41:11 -450.502384 36.228723 BFGS: 433 09:41:12 -452.239916 36.594909 BFGS: 434 09:41:12 -454.002251 36.984349 BFGS: 435 09:41:13 -455.795053 37.401105 BFGS: 436 09:41:14 -457.613369 37.763427 BFGS: 437 09:41:16 -459.458658 38.125869 BFGS: 438 09:41:17 -461.325688 38.484347 BFGS: 439 09:41:17 -463.221634 38.855090 BFGS: 440 09:41:19 -465.137174 39.210479 BFGS: 441 09:41:20 -467.086086 39.574693 BFGS: 442 09:41:20 -469.023537 39.945803 BFGS: 443 09:41:21 -471.026316 40.304882 BFGS: 444 09:41:22 -473.030359 40.665861 BFGS: 445 09:41:22 -475.090239 41.019566 BFGS: 446 09:41:23 -477.154349 41.409637 BFGS: 447 09:41:25 -479.227172 41.788816 BFGS: 448 09:41:26 -481.330328 42.162901 BFGS: 449 09:41:27 -483.465090 42.535662 BFGS: 450 09:41:28 -485.630335 42.925194 BFGS: 451 09:41:29 -487.827502 43.343670 BFGS: 452 09:41:30 -490.056070 43.733307 BFGS: 453 09:41:31 -492.314927 44.134386 BFGS: 454 09:41:32 -494.606473 44.556816 BFGS: 455 09:41:32 -496.933605 45.024255 BFGS: 456 09:41:33 -499.297757 45.467713 BFGS: 457 09:41:34 -501.697729 45.935518 BFGS: 458 09:41:36 -504.135839 46.367550 BFGS: 459 09:41:37 -506.610947 46.806293 BFGS: 460 09:41:37 -509.124528 47.252023 BFGS: 461 09:41:38 -511.678086 47.715768 BFGS: 462 09:41:39 -514.273758 48.186210 BFGS: 463 09:41:40 -516.912672 48.663213 BFGS: 464 09:41:41 -519.596350 49.135367 BFGS: 465 09:41:42 -522.326606 49.624535 BFGS: 466 09:41:43 -525.105070 50.107996 BFGS: 467 09:41:44 -527.933391 50.605226 BFGS: 468 09:41:45 -530.813391 51.105829 BFGS: 469 09:41:46 -533.746476 51.599274 BFGS: 470 09:41:47 -536.734949 52.093666 BFGS: 471 09:41:48 -539.780722 52.587141 BFGS: 472 09:41:49 -542.885731 53.077484 BFGS: 473 09:41:49 -546.051929 53.562068 BFGS: 474 09:41:50 -549.281276 54.037791 BFGS: 475 09:41:51 -552.575891 54.500039 BFGS: 476 09:41:51 -555.938618 54.965619 BFGS: 477 09:41:52 -559.370427 55.390263 BFGS: 478 09:41:52 -562.873135 55.787035 BFGS: 479 09:41:53 -566.449844 56.150496 BFGS: 480 09:41:54 -570.103351 56.471581 BFGS: 481 09:41:55 -573.835183 56.782845 BFGS: 482 09:41:56 -577.646655 56.998403 BFGS: 483 09:41:56 -581.540761 57.142883 BFGS: 484 09:41:57 -585.520670 57.190456 BFGS: 485 09:41:58 -589.594951 57.124901 BFGS: 486 09:41:59 -593.766762 56.919530 BFGS: 487 09:41:59 -598.053303 56.549660 BFGS: 488 09:42:00 -602.503642 55.941021 BFGS: 489 09:42:01 -607.002580 55.072921 BFGS: 490 09:42:02 -611.517659 53.994744 BFGS: 491 09:42:03 -616.012208 52.489959 BFGS: 492 09:42:04 -620.426551 50.583546 BFGS: 493 09:42:05 -624.696078 48.245745 BFGS: 494 09:42:06 -628.751857 45.500240 BFGS: 495 09:42:06 -632.519262 42.265532 BFGS: 496 09:42:07 -635.929466 38.620601 BFGS: 497 09:42:08 -638.923915 34.563807 BFGS: 498 09:42:08 -641.468096 30.184325 BFGS: 499 09:42:09 -643.557114 25.583859 BFGS: 500 09:42:10 -645.220461 20.772786 BFGS: 501 09:42:11 -646.522645 16.990311 BFGS: 502 09:42:12 -647.556714 17.038076 BFGS: 503 09:42:12 -648.435220 17.721174 BFGS: 504 09:42:13 -649.253529 18.471713 BFGS: 505 09:42:14 -650.080907 18.368925 BFGS: 506 09:42:14 -650.942946 16.776850 BFGS: 507 09:42:15 -651.824988 13.069690 BFGS: 508 09:42:15 -652.646008 9.237500 BFGS: 509 09:42:15 -652.932782 6.916230 BFGS: 510 09:42:16 -653.108016 5.532671 BFGS: 511 09:42:17 -653.162720 5.396410 BFGS: 512 09:42:17 -653.261543 6.187760 BFGS: 513 09:42:18 -653.456784 7.895219 BFGS: 514 09:42:19 -653.686545 8.071096 BFGS: 515 09:42:19 -653.891293 5.509018 BFGS: 516 09:42:20 -654.089410 4.958720 BFGS: 517 09:42:21 -654.195545 3.472724 BFGS: 518 09:42:21 -654.310487 3.559734 BFGS: 519 09:42:21 -654.450084 3.882739 BFGS: 520 09:42:22 -654.494426 3.657458 BFGS: 521 09:42:23 -654.504528 3.876218 BFGS: 522 09:42:24 -654.507247 3.678425 BFGS: 523 09:42:25 -654.509786 3.549680 BFGS: 524 09:42:25 -654.516101 3.428867 BFGS: 525 09:42:26 -654.525610 3.418200 BFGS: 526 09:42:26 -654.552718 3.486007 BFGS: 527 09:42:27 -654.600406 3.516201 BFGS: 528 09:42:28 -654.662594 3.083228 BFGS: 529 09:42:28 -654.725067 3.335879 BFGS: 530 09:42:29 -654.748946 2.034287 BFGS: 531 09:42:30 -654.750347 2.015936 BFGS: 532 09:42:30 -654.751616 1.952002 BFGS: 533 09:42:31 -654.754547 1.821438 BFGS: 534 09:42:31 -654.757801 1.799375 BFGS: 535 09:42:32 -654.760242 1.883730 BFGS: 536 09:42:32 -654.760847 1.900720 BFGS: 537 09:42:32 -654.761014 1.895229 BFGS: 538 09:42:33 -654.761092 1.888635 BFGS: 539 09:42:33 -654.761121 1.886090 BFGS: 540 09:42:34 -654.761421 1.878914 BFGS: 541 09:42:34 -654.762350 1.865690 BFGS: 542 09:42:35 -654.764108 2.364798 BFGS: 543 09:42:35 -654.769294 3.289603 BFGS: 544 09:42:36 -654.781408 4.527602 BFGS: 545 09:42:36 -654.808708 5.922204 BFGS: 546 09:42:37 -654.854801 6.352084 BFGS: 547 09:42:38 -654.901739 4.400963 BFGS: 548 09:42:38 -654.922711 1.403303 BFGS: 549 09:42:39 -654.925823 0.105171 BFGS: 550 09:42:39 -654.925968 0.041611 BFGS: 551 09:42:40 -654.925973 0.013760 BFGS: 552 09:42:40 -654.925974 0.002101 BFGS: 553 09:42:41 -654.925974 0.000316 BFGS: 554 09:42:41 -654.925974 0.000051 BFGS: 555 09:42:41 -654.925974 0.000004 BFGS: 556 09:42:42 -654.925974 0.000000 BFGS: 557 09:42:42 -654.925974 0.000000 BFGS: 558 09:42:43 -654.925974 0.000000 BFGS: 559 09:42:44 -654.925974 0.000000 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.