element(s): ['O', 'Ti'] AFLOW prototype label: A2B_mC24_12_4i_2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.4506', '0.30788878', '0.98488426', '148.8118', '0.62834524', '0.99694221', '0.8881536', '0.65162254', '0.81486007', '0.37381444', '0.43297478', '0.29269311', '0.40975345', '0.71451804', '0.10562912', '0.70743564'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0.62834524 0. 0.99694221] [0.8881536 0. 0.65162254] [0.81486007 0. 0.37381444] [0.43297478 0. 0.29269311] [0.40975345 0. 0.71451804] [0.10562912 0. 0.70743564]] spacegroup = 12 cell = [[12.4506, 0, 0], [0, 3.8334, 0], [-10.490126720841, 0, 6.350094104869]] ========================================= Step Time Energy fmax BFGS: 0 23:43:36 30.651169 149.0044 BFGS: 1 23:43:36 -7.229527 72.2641 BFGS: 2 23:43:36 -27.172577 61.7188 BFGS: 3 23:43:36 -36.122221 57.6515 BFGS: 4 23:43:36 -43.481593 56.2346 BFGS: 5 23:43:36 -50.314573 52.3774 BFGS: 6 23:43:36 -57.447388 48.8879 BFGS: 7 23:43:36 -64.886297 45.2671 BFGS: 8 23:43:36 -72.447725 41.1461 BFGS: 9 23:43:36 -79.969338 37.2112 BFGS: 10 23:43:37 -87.436527 34.9609 BFGS: 11 23:43:37 -94.723288 33.3332 BFGS: 12 23:43:37 -102.004561 31.5240 BFGS: 13 23:43:37 -109.356964 29.4609 BFGS: 14 23:43:37 -116.983963 27.0926 BFGS: 15 23:43:37 -124.957956 24.7131 BFGS: 16 23:43:37 -133.472762 22.6203 BFGS: 17 23:43:37 -141.483318 20.6324 BFGS: 18 23:43:37 -149.053636 18.7147 BFGS: 19 23:43:37 -156.228334 16.8296 BFGS: 20 23:43:37 -163.001438 14.9538 BFGS: 21 23:43:37 -168.800205 13.2435 BFGS: 22 23:43:37 -173.325531 11.8251 BFGS: 23 23:43:37 -176.880963 10.6587 BFGS: 24 23:43:37 -179.739240 9.7062 BFGS: 25 23:43:37 -182.115227 8.9369 BFGS: 26 23:43:37 -184.167384 8.3270 BFGS: 27 23:43:37 -186.013973 7.8695 BFGS: 28 23:43:37 -187.746947 7.5674 BFGS: 29 23:43:37 -189.442030 7.4468 BFGS: 30 23:43:37 -191.172749 7.5357 BFGS: 31 23:43:37 -193.003503 7.8965 BFGS: 32 23:43:37 -195.196901 8.6640 BFGS: 33 23:43:37 -197.980213 9.9509 BFGS: 34 23:43:37 -201.256294 11.3635 BFGS: 35 23:43:37 -204.929999 11.3883 BFGS: 36 23:43:37 -207.620864 9.0741 BFGS: 37 23:43:37 -208.411309 7.7541 BFGS: 38 23:43:37 -209.286181 7.9397 BFGS: 39 23:43:37 -209.950799 8.0591 BFGS: 40 23:43:37 -210.530303 8.1208 BFGS: 41 23:43:38 -211.057743 8.1514 BFGS: 42 23:43:38 -211.551415 8.1516 BFGS: 43 23:43:38 -212.021952 8.1363 BFGS: 44 23:43:38 -212.475042 8.1009 BFGS: 45 23:43:38 -212.914042 8.0546 BFGS: 46 23:43:38 -213.340941 7.9872 BFGS: 47 23:43:38 -213.756806 7.8982 BFGS: 48 23:43:38 -214.162851 7.7979 BFGS: 49 23:43:38 -214.559998 7.6880 BFGS: 50 23:43:38 -214.949370 7.5725 BFGS: 51 23:43:38 -215.332033 7.4502 BFGS: 52 23:43:38 -215.708899 7.3210 BFGS: 53 23:43:38 -216.081540 7.1881 BFGS: 54 23:43:38 -216.451030 7.0531 BFGS: 55 23:43:38 -216.818403 6.9174 BFGS: 56 23:43:38 -217.184535 6.7822 BFGS: 57 23:43:38 -217.550336 6.6531 BFGS: 58 23:43:38 -217.915726 6.6919 BFGS: 59 23:43:38 -218.281841 6.7482 BFGS: 60 23:43:38 -218.647884 6.8072 BFGS: 61 23:43:38 -219.014150 6.8652 BFGS: 62 23:43:38 -219.380849 6.9238 BFGS: 63 23:43:38 -219.747394 6.9758 BFGS: 64 23:43:38 -220.113950 7.0253 BFGS: 65 23:43:38 -220.480137 7.0715 BFGS: 66 23:43:38 -220.845759 7.1140 BFGS: 67 23:43:38 -221.211039 7.1547 BFGS: 68 23:43:38 -221.575289 7.1925 BFGS: 69 23:43:38 -221.938637 7.2209 BFGS: 70 23:43:38 -222.301347 7.2461 BFGS: 71 23:43:39 -222.664048 7.2663 BFGS: 72 23:43:39 -223.025221 7.2814 BFGS: 73 23:43:39 -223.386507 7.2901 BFGS: 74 23:43:39 -223.745995 7.2924 BFGS: 75 23:43:39 -224.104696 7.2859 BFGS: 76 23:43:39 -224.462020 7.2701 BFGS: 77 23:43:39 -224.817416 7.2471 BFGS: 78 23:43:39 -225.170671 7.2099 BFGS: 79 23:43:39 -225.521171 7.1606 BFGS: 80 23:43:39 -225.869146 7.1003 BFGS: 81 23:43:39 -226.213674 7.0285 BFGS: 82 23:43:39 -226.554787 6.9445 BFGS: 83 23:43:39 -226.892412 6.8489 BFGS: 84 23:43:39 -227.226640 6.7427 BFGS: 85 23:43:39 -227.557751 6.6272 BFGS: 86 23:43:39 -227.886156 6.6844 BFGS: 87 23:43:39 -228.212519 6.7802 BFGS: 88 23:43:39 -228.536854 6.8744 BFGS: 89 23:43:39 -228.860079 6.9686 BFGS: 90 23:43:39 -229.183000 7.0611 BFGS: 91 23:43:39 -229.505551 7.1508 BFGS: 92 23:43:39 -229.828551 7.2389 BFGS: 93 23:43:39 -230.152018 7.3257 BFGS: 94 23:43:39 -230.476216 7.4112 BFGS: 95 23:43:39 -230.801313 7.4973 BFGS: 96 23:43:39 -231.127409 7.5798 BFGS: 97 23:43:39 -231.454480 7.6617 BFGS: 98 23:43:39 -231.782775 7.7427 BFGS: 99 23:43:39 -232.112200 7.8343 BFGS: 100 23:43:40 -232.441966 7.9133 BFGS: 101 23:43:40 -232.772106 7.9902 BFGS: 102 23:43:40 -233.104394 8.0679 BFGS: 103 23:43:40 -233.437181 8.1465 BFGS: 104 23:43:40 -233.771243 8.2264 BFGS: 105 23:43:40 -234.106195 8.3040 BFGS: 106 23:43:40 -234.442107 8.3820 BFGS: 107 23:43:40 -234.778806 8.4599 BFGS: 108 23:43:40 -235.116342 8.5376 BFGS: 109 23:43:40 -235.454662 8.6153 BFGS: 110 23:43:40 -235.793792 8.6929 BFGS: 111 23:43:40 -236.133835 8.7704 BFGS: 112 23:43:40 -236.474217 8.8483 BFGS: 113 23:43:40 -236.815740 8.9258 BFGS: 114 23:43:40 -237.157939 9.0032 BFGS: 115 23:43:40 -237.500996 9.0800 BFGS: 116 23:43:40 -237.844865 9.1566 BFGS: 117 23:43:40 -238.189362 9.2332 BFGS: 118 23:43:40 -238.535043 9.3097 BFGS: 119 23:43:40 -238.881305 9.3979 BFGS: 120 23:43:40 -239.229267 9.4750 BFGS: 121 23:43:40 -239.577461 9.5502 BFGS: 122 23:43:40 -239.926966 9.6250 BFGS: 123 23:43:40 -240.276925 9.6990 BFGS: 124 23:43:40 -240.628220 9.7726 BFGS: 125 23:43:40 -240.979980 9.8449 BFGS: 126 23:43:40 -241.333165 9.9166 BFGS: 127 23:43:41 -241.686791 9.9868 BFGS: 128 23:43:41 -242.041993 10.0562 BFGS: 129 23:43:41 -242.397552 10.1236 BFGS: 130 23:43:41 -242.755150 10.3483 BFGS: 131 23:43:41 -243.112198 10.5676 BFGS: 132 23:43:41 -243.471487 10.7862 BFGS: 133 23:43:41 -243.830881 11.0017 BFGS: 134 23:43:41 -244.192958 11.2153 BFGS: 135 23:43:41 -244.554522 11.4248 BFGS: 136 23:43:41 -244.919789 11.6328 BFGS: 137 23:43:41 -245.283572 11.8347 BFGS: 138 23:43:41 -245.652085 12.0361 BFGS: 139 23:43:41 -246.017521 12.2301 BFGS: 140 23:43:41 -246.390208 12.4241 BFGS: 141 23:43:41 -246.757399 12.6082 BFGS: 142 23:43:41 -247.133472 12.7943 BFGS: 143 23:43:41 -247.503692 12.9714 BFGS: 144 23:43:41 -247.882820 13.1472 BFGS: 145 23:43:41 -248.257612 13.3166 BFGS: 146 23:43:41 -248.639607 13.4796 BFGS: 147 23:43:41 -249.019392 13.6355 BFGS: 148 23:43:41 -249.405638 13.7874 BFGS: 149 23:43:41 -249.791526 13.9326 BFGS: 150 23:43:41 -250.182519 14.0727 BFGS: 151 23:43:41 -250.575208 14.2057 BFGS: 152 23:43:41 -250.973118 14.3328 BFGS: 153 23:43:42 -251.374239 14.4530 BFGS: 154 23:43:42 -251.781285 14.5654 BFGS: 155 23:43:42 -252.192917 14.6717 BFGS: 156 23:43:42 -252.611701 14.7711 BFGS: 157 23:43:42 -253.036175 14.8633 BFGS: 158 23:43:42 -253.469898 14.9504 BFGS: 159 23:43:42 -253.911682 15.0293 BFGS: 160 23:43:42 -254.362068 15.0987 BFGS: 161 23:43:42 -254.824398 15.1636 BFGS: 162 23:43:42 -255.298701 15.2230 BFGS: 163 23:43:42 -255.786160 15.2758 BFGS: 164 23:43:42 -256.285336 15.3227 BFGS: 165 23:43:42 -256.794316 15.3633 BFGS: 166 23:43:42 -257.302404 15.4048 BFGS: 167 23:43:42 -257.812312 15.4347 BFGS: 168 23:43:42 -258.324316 15.4486 BFGS: 169 23:43:42 -258.840791 15.4392 BFGS: 170 23:43:42 -259.360901 15.4039 BFGS: 171 23:43:42 -259.887550 15.3404 BFGS: 172 23:43:42 -260.419501 15.2428 BFGS: 173 23:43:42 -260.961433 15.1024 BFGS: 174 23:43:42 -261.511464 14.9185 BFGS: 175 23:43:42 -262.079326 14.6743 BFGS: 176 23:43:42 -262.666189 14.3760 BFGS: 177 23:43:42 -263.297908 14.0126 BFGS: 178 23:43:43 -263.985292 13.6125 BFGS: 179 23:43:43 -264.792764 13.1781 BFGS: 180 23:43:43 -265.567236 12.9037 BFGS: 181 23:43:43 -266.356511 12.6660 BFGS: 182 23:43:43 -267.177343 12.4311 BFGS: 183 23:43:43 -267.969896 12.3976 BFGS: 184 23:43:43 -268.777200 12.5371 BFGS: 185 23:43:43 -269.446020 13.4693 BFGS: 186 23:43:43 -269.926792 14.3038 BFGS: 187 23:43:43 -270.400632 15.3327 BFGS: 188 23:43:43 -270.932822 16.1656 BFGS: 189 23:43:43 -271.522685 16.9106 BFGS: 190 23:43:43 -272.194090 17.4903 BFGS: 191 23:43:43 -272.952804 17.7735 BFGS: 192 23:43:43 -273.756767 17.7460 BFGS: 193 23:43:43 -274.566217 17.3415 BFGS: 194 23:43:43 -275.334912 16.6791 BFGS: 195 23:43:43 -276.068696 15.8186 BFGS: 196 23:43:43 -276.775817 14.8380 BFGS: 197 23:43:43 -277.461222 13.7855 BFGS: 198 23:43:43 -278.126110 12.7017 BFGS: 199 23:43:43 -278.769185 11.6140 BFGS: 200 23:43:43 -279.387257 10.5470 BFGS: 201 23:43:44 -279.980383 9.5071 BFGS: 202 23:43:44 -280.524875 8.6060 BFGS: 203 23:43:44 -281.025126 7.9695 BFGS: 204 23:43:44 -281.490570 7.4105 BFGS: 205 23:43:44 -281.929719 7.2943 BFGS: 206 23:43:44 -282.347817 7.4146 BFGS: 207 23:43:44 -282.750169 7.5349 BFGS: 208 23:43:44 -283.139783 7.6510 BFGS: 209 23:43:44 -283.519288 7.7647 BFGS: 210 23:43:44 -283.890290 7.8731 BFGS: 211 23:43:44 -284.254265 7.9815 BFGS: 212 23:43:44 -284.611860 8.0842 BFGS: 213 23:43:44 -284.963948 8.1859 BFGS: 214 23:43:44 -285.310969 8.2834 BFGS: 215 23:43:44 -285.653304 8.3802 BFGS: 216 23:43:44 -285.991099 8.4747 BFGS: 217 23:43:44 -286.324475 8.5674 BFGS: 218 23:43:44 -286.653926 8.6592 BFGS: 219 23:43:44 -286.979341 8.7457 BFGS: 220 23:43:44 -287.301039 8.8344 BFGS: 221 23:43:44 -287.618663 8.9249 BFGS: 222 23:43:44 -287.932085 9.0123 BFGS: 223 23:43:45 -288.241622 9.0998 BFGS: 224 23:43:45 -288.547225 9.1895 BFGS: 225 23:43:45 -288.848495 9.2808 BFGS: 226 23:43:45 -289.145504 9.3683 BFGS: 227 23:43:45 -289.438665 9.4558 BFGS: 228 23:43:45 -289.728029 9.5944 BFGS: 229 23:43:45 -290.012695 9.8929 BFGS: 230 23:43:45 -290.293369 10.1922 BFGS: 231 23:43:45 -290.569548 10.4915 BFGS: 232 23:43:45 -290.841167 10.7899 BFGS: 233 23:43:45 -291.107779 11.0865 BFGS: 234 23:43:45 -291.369143 11.3785 BFGS: 235 23:43:45 -291.624281 11.6642 BFGS: 236 23:43:45 -291.872658 11.9367 BFGS: 237 23:43:45 -292.112890 12.1977 BFGS: 238 23:43:45 -292.345264 12.4394 BFGS: 239 23:43:45 -292.568364 12.6554 BFGS: 240 23:43:45 -292.782111 12.8417 BFGS: 241 23:43:45 -292.986332 12.9953 BFGS: 242 23:43:45 -293.182220 13.1086 BFGS: 243 23:43:45 -293.371057 13.1966 BFGS: 244 23:43:46 -293.553309 13.2687 BFGS: 245 23:43:46 -293.731604 13.5146 BFGS: 246 23:43:46 -293.908211 13.7283 BFGS: 247 23:43:46 -294.085388 13.9133 BFGS: 248 23:43:46 -294.266528 14.0671 BFGS: 249 23:43:46 -294.454890 14.1929 BFGS: 250 23:43:46 -294.656155 14.2877 BFGS: 251 23:43:46 -294.875658 14.3516 BFGS: 252 23:43:46 -295.120289 14.3725 BFGS: 253 23:43:46 -295.398847 14.3166 BFGS: 254 23:43:46 -295.725922 14.2086 BFGS: 255 23:43:46 -296.099393 13.8580 BFGS: 256 23:43:46 -296.416887 13.5937 BFGS: 257 23:43:46 -296.661486 12.8869 BFGS: 258 23:43:46 -296.902317 12.4966 BFGS: 259 23:43:46 -297.168938 11.9894 BFGS: 260 23:43:46 -297.464015 11.5238 BFGS: 261 23:43:46 -297.773049 11.0973 BFGS: 262 23:43:46 -298.096816 10.7092 BFGS: 263 23:43:46 -298.427238 10.3575 BFGS: 264 23:43:47 -298.774173 10.0302 BFGS: 265 23:43:47 -299.127518 9.7212 BFGS: 266 23:43:47 -299.500201 9.4168 BFGS: 267 23:43:47 -299.881786 9.1211 BFGS: 268 23:43:47 -300.282798 8.8253 BFGS: 269 23:43:47 -300.696677 8.5223 BFGS: 270 23:43:47 -301.128330 8.2122 BFGS: 271 23:43:47 -301.574270 7.8883 BFGS: 272 23:43:47 -302.035339 7.7650 BFGS: 273 23:43:47 -302.469642 7.6306 BFGS: 274 23:43:47 -302.884192 7.4870 BFGS: 275 23:43:47 -303.283402 7.3349 BFGS: 276 23:43:47 -303.670591 7.1770 BFGS: 277 23:43:47 -304.048164 7.0080 BFGS: 278 23:43:47 -304.416452 6.8430 BFGS: 279 23:43:47 -304.778941 6.7204 BFGS: 280 23:43:47 -305.136149 6.6122 BFGS: 281 23:43:47 -305.488171 6.4967 BFGS: 282 23:43:47 -305.836116 6.3795 BFGS: 283 23:43:47 -306.180066 6.2601 BFGS: 284 23:43:48 -306.520452 6.1344 BFGS: 285 23:43:48 -306.857796 6.0050 BFGS: 286 23:43:48 -307.192433 5.8715 BFGS: 287 23:43:48 -307.524452 5.7365 BFGS: 288 23:43:48 -307.853598 5.5925 BFGS: 289 23:43:48 -308.181459 5.4521 BFGS: 290 23:43:48 -308.507025 5.2944 BFGS: 291 23:43:48 -308.832477 5.1327 BFGS: 292 23:43:48 -309.157584 4.9638 BFGS: 293 23:43:48 -309.482805 4.7912 BFGS: 294 23:43:48 -309.808805 4.6077 BFGS: 295 23:43:48 -310.134883 4.5242 BFGS: 296 23:43:48 -310.466100 4.6379 BFGS: 297 23:43:48 -310.815440 4.8453 BFGS: 298 23:43:48 -311.193358 5.3814 BFGS: 299 23:43:48 -311.610834 5.9469 BFGS: 300 23:43:48 -312.018854 6.3062 BFGS: 301 23:43:48 -312.395747 6.2973 BFGS: 302 23:43:48 -312.739619 6.0520 BFGS: 303 23:43:48 -313.053090 5.6652 BFGS: 304 23:43:49 -313.338946 5.1946 BFGS: 305 23:43:49 -313.600828 4.6721 BFGS: 306 23:43:49 -313.842867 4.1104 BFGS: 307 23:43:49 -314.071101 3.5725 BFGS: 308 23:43:49 -314.294997 3.4378 BFGS: 309 23:43:49 -314.517446 4.3560 BFGS: 310 23:43:49 -314.721686 4.2850 BFGS: 311 23:43:49 -314.911461 4.7043 BFGS: 312 23:43:49 -315.098363 4.8047 BFGS: 313 23:43:49 -315.290641 4.7701 BFGS: 314 23:43:49 -315.484827 4.6478 BFGS: 315 23:43:49 -315.679660 4.4707 BFGS: 316 23:43:49 -315.874264 4.2599 BFGS: 317 23:43:49 -316.068202 4.0311 BFGS: 318 23:43:49 -316.260815 3.9460 BFGS: 319 23:43:49 -316.451466 4.2782 BFGS: 320 23:43:49 -316.639291 4.5609 BFGS: 321 23:43:49 -316.824374 4.7865 BFGS: 322 23:43:49 -317.004548 4.9559 BFGS: 323 23:43:49 -317.174600 5.0624 BFGS: 324 23:43:50 -317.336653 5.1173 BFGS: 325 23:43:50 -317.492291 5.1250 BFGS: 326 23:43:50 -317.642770 5.0900 BFGS: 327 23:43:50 -317.789138 5.0154 BFGS: 328 23:43:50 -317.932007 4.9055 BFGS: 329 23:43:50 -318.072107 4.7606 BFGS: 330 23:43:50 -318.209929 4.5785 BFGS: 331 23:43:50 -318.345961 4.3631 BFGS: 332 23:43:50 -318.480640 4.1133 BFGS: 333 23:43:50 -318.614406 3.8258 BFGS: 334 23:43:50 -318.747574 3.5071 BFGS: 335 23:43:50 -318.880221 3.3233 BFGS: 336 23:43:50 -319.012465 3.3359 BFGS: 337 23:43:50 -319.144098 3.3292 BFGS: 338 23:43:50 -319.274490 3.2986 BFGS: 339 23:43:50 -319.402527 3.2383 BFGS: 340 23:43:50 -319.526472 3.1404 BFGS: 341 23:43:50 -319.643839 2.9932 BFGS: 342 23:43:50 -319.751305 2.7777 BFGS: 343 23:43:50 -319.835130 2.5005 BFGS: 344 23:43:51 -319.895341 2.4726 BFGS: 345 23:43:51 -319.944521 2.7155 BFGS: 346 23:43:51 -319.991027 2.9205 BFGS: 347 23:43:51 -320.037405 2.9001 BFGS: 348 23:43:51 -320.080007 2.5692 BFGS: 349 23:43:51 -320.113961 2.3864 BFGS: 350 23:43:51 -320.158393 2.1239 BFGS: 351 23:43:51 -320.189147 1.9348 BFGS: 352 23:43:51 -320.215016 1.7808 BFGS: 353 23:43:51 -320.236988 1.6425 BFGS: 354 23:43:51 -320.254940 1.5071 BFGS: 355 23:43:51 -320.268805 1.3662 BFGS: 356 23:43:51 -320.278776 1.2120 BFGS: 357 23:43:51 -320.285483 1.0359 BFGS: 358 23:43:51 -320.289287 0.8878 BFGS: 359 23:43:51 -320.291927 0.7623 BFGS: 360 23:43:51 -320.293187 0.6907 BFGS: 361 23:43:51 -320.293677 0.6707 BFGS: 362 23:43:51 -320.294058 0.6674 BFGS: 363 23:43:52 -320.294382 0.6714 BFGS: 364 23:43:52 -320.294650 0.6733 BFGS: 365 23:43:52 -320.294871 0.6681 BFGS: 366 23:43:52 -320.295056 0.6575 BFGS: 367 23:43:52 -320.295202 0.6493 BFGS: 368 23:43:52 -320.295330 0.6497 BFGS: 369 23:43:52 -320.295456 0.6613 BFGS: 370 23:43:52 -320.295582 0.6837 BFGS: 371 23:43:52 -320.295690 0.7085 BFGS: 372 23:43:52 -320.295769 0.7257 BFGS: 373 23:43:52 -320.295824 0.7348 BFGS: 374 23:43:52 -320.295869 0.7411 BFGS: 375 23:43:52 -320.295918 0.7491 BFGS: 376 23:43:52 -320.295962 0.7581 BFGS: 377 23:43:52 -320.295989 0.7646 BFGS: 378 23:43:52 -320.296002 0.7673 BFGS: 379 23:43:52 -320.296008 0.7684 BFGS: 380 23:43:52 -320.296010 0.7687 BFGS: 381 23:43:52 -320.296012 0.7687 BFGS: 382 23:43:53 -320.296012 0.7686 BFGS: 383 23:43:53 -320.296013 0.7682 BFGS: 384 23:43:53 -320.296013 0.7681 BFGS: 385 23:43:53 -320.296013 0.7677 BFGS: 386 23:43:53 -320.296013 0.7677 BFGS: 387 23:43:53 -320.296013 0.7675 BFGS: 388 23:43:53 -320.296013 0.7673 BFGS: 389 23:43:53 -320.296013 0.7669 BFGS: 390 23:43:53 -320.296014 0.7663 BFGS: 391 23:43:53 -320.296016 0.7652 BFGS: 392 23:43:53 -320.296021 0.7636 BFGS: 393 23:43:53 -320.296035 0.7610 BFGS: 394 23:43:53 -320.296070 0.7571 BFGS: 395 23:43:53 -320.296162 0.7514 BFGS: 396 23:43:53 -320.296405 0.7436 BFGS: 397 23:43:53 -320.297051 0.7347 BFGS: 398 23:43:53 -320.298789 0.7282 BFGS: 399 23:43:53 -320.303437 0.7273 BFGS: 400 23:43:53 -320.314770 1.0142 BFGS: 401 23:43:54 -320.338479 1.4526 BFGS: 402 23:43:54 -320.367212 1.6493 BFGS: 403 23:43:54 -320.410695 1.7068 BFGS: 404 23:43:54 -320.442251 1.5986 BFGS: 405 23:43:54 -320.481190 1.2298 BFGS: 406 23:43:54 -320.514259 0.6601 BFGS: 407 23:43:54 -320.526782 0.2158 BFGS: 408 23:43:54 -320.527067 0.1972 BFGS: 409 23:43:54 -320.527983 0.0041 BFGS: 410 23:43:54 -320.527983 0.0022 BFGS: 411 23:43:54 -320.527983 0.0004 BFGS: 412 23:43:54 -320.527983 0.0001 BFGS: 413 23:43:54 -320.527983 0.0000 BFGS: 414 23:43:54 -320.527983 0.0000 BFGS: 415 23:43:54 -320.527983 0.0000 BFGS: 416 23:43:54 -320.527983 0.0000 BFGS: 417 23:43:54 -320.527983 0.0000 BFGS: 418 23:43:54 -320.527983 0.0000 Minimization converged after 418 steps. Maximum force component: 9.015042209759638e-09 eV/Angstrom Maximum stress component: 2.853000486070104e-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[6.22421937e-01 0.00000000e+00 1.06452781e-01] [3.77578063e-01 0.00000000e+00 8.93547219e-01] [1.22421937e-01 5.00000000e-01 1.06452781e-01] [8.77578063e-01 5.00000000e-01 8.93547219e-01] [7.39333911e-01 0.00000000e+00 5.08482497e-01] [2.60666089e-01 1.38174099e-32 4.91517503e-01] [2.39333911e-01 5.00000000e-01 5.08482497e-01] [7.60666089e-01 5.00000000e-01 4.91517503e-01] [8.77578063e-01 0.00000000e+00 3.93547219e-01] [1.22421937e-01 0.00000000e+00 6.06452781e-01] [3.77578063e-01 5.00000000e-01 3.93547219e-01] [6.22421937e-01 5.00000000e-01 6.06452781e-01] [2.39333911e-01 0.00000000e+00 8.48249732e-03] [7.60666089e-01 0.00000000e+00 9.91517503e-01] [7.39333911e-01 5.00000000e-01 8.48249732e-03] [2.60666089e-01 5.00000000e-01 9.91517503e-01] [4.41803475e-01 0.00000000e+00 7.96247701e-01] [5.58196525e-01 0.00000000e+00 2.03752299e-01] [9.41803475e-01 5.00000000e-01 7.96247701e-01] [5.81965247e-02 5.00000000e-01 2.03752299e-01] [5.81965247e-02 0.00000000e+00 7.03752299e-01] [9.41803475e-01 0.00000000e+00 2.96247701e-01] [5.58196525e-01 5.00000000e-01 7.03752299e-01] [4.41803475e-01 5.00000000e-01 2.96247701e-01]] cellpar = Cell([[13.412608034064391, -7.457227169787042e-17, -2.2710135178956463], [-6.1283871414192985e-18, 2.787685909326824, 1.0530987623578008e-17], [-11.42374793296417, 8.415816253624558e-17, 7.635084162114747]]) forces = [[ 2.01584470e-09 -6.67398641e-27 9.10712613e-10] [-2.01584470e-09 6.67398641e-27 -9.10712613e-10] [ 2.01584470e-09 -6.67398641e-27 9.10712613e-10] [-2.01584470e-09 6.67398641e-27 -9.10712613e-10] [-2.28376737e-10 -8.46593674e-28 -5.45765135e-10] [ 2.28376737e-10 8.46593674e-28 5.45765135e-10] [-2.28376737e-10 -8.46593674e-28 -5.45765135e-10] [ 2.28376737e-10 8.46593674e-28 5.45765135e-10] [ 6.71646921e-09 -4.89923141e-26 -4.35432154e-09] [-6.71646921e-09 4.89923205e-26 4.35432154e-09] [ 6.71646921e-09 -4.89923141e-26 -4.35432154e-09] [-6.71646921e-09 4.89923184e-26 4.35432154e-09] [ 2.93315538e-09 -2.58799165e-26 -3.13997269e-09] [-2.93315538e-09 2.58799165e-26 3.13997269e-09] [ 2.93315538e-09 -2.58799165e-26 -3.13997269e-09] [-2.93315538e-09 2.58799165e-26 3.13997269e-09] [ 2.28141776e-09 1.99867027e-27 3.66848398e-09] [-2.28141776e-09 -1.99867027e-27 -3.66848398e-09] [ 2.28141776e-09 1.99867027e-27 3.66848398e-09] [-2.28141776e-09 -1.99867027e-27 -3.66848398e-09] [ 6.40090053e-09 9.81533369e-28 9.01504221e-09] [-6.40090053e-09 -9.81533369e-28 -9.01504221e-09] [ 6.40090053e-09 9.81533369e-28 9.01504221e-09] [-6.40090053e-09 -9.81533369e-28 -9.01504221e-09]] stress = [ 2.85300049e-10 -1.82666939e-10 1.61558150e-10 -5.33656156e-28 -2.02984487e-10 7.71660633e-28] energy per atom = -13.355332642385216 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC24_12_4i_2i, while relaxed is A2B_mC12_12_2i_i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.