element(s): ['O', 'Ti'] AFLOW prototype label: A2B_oP24_61_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.2641', '1.7780817', '1.0531145', '0.18018898', '0.011807378', '0.14963044', '0.53489262', '0.23087599', '0.11289796', '0.86470933', '0.12913298', '0.10377478'] Parameter values for parameter set 1: ['4.8825', '1.9598566', '1.0316436', '0.13401724', '0.78894143', '0.37468927', '0.49687022', '0.97602177', '0.73751235', '0.25680283', '0.88464842', '0.040936245'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti'] representative atom coordinates = [[0.18018898 0.01180738 0.14963044] [0.53489262 0.23087599 0.11289796] [0.86470933 0.12913298 0.10377478]] spacegroup = 61 cell = [[5.2641, 0, 0], [0, 9.36, 0], [0, 0, 5.5437]] ========================================= Step Time Energy fmax BFGS: 0 16:02:21 -52.061447 43.646649 BFGS: 1 16:02:21 -66.328533 41.007975 BFGS: 2 16:02:21 -74.005245 38.441327 BFGS: 3 16:02:21 -80.587600 37.044315 BFGS: 4 16:02:21 -86.238135 35.500656 BFGS: 5 16:02:21 -91.737083 33.261744 BFGS: 6 16:02:21 -97.949825 31.664280 BFGS: 7 16:02:21 -104.455858 29.814657 BFGS: 8 16:02:21 -111.224720 27.817823 BFGS: 9 16:02:21 -118.307662 25.713358 BFGS: 10 16:02:21 -125.557984 23.517428 BFGS: 11 16:02:21 -132.916520 21.246537 BFGS: 12 16:02:21 -140.320431 18.911651 BFGS: 13 16:02:21 -147.706748 16.544432 BFGS: 14 16:02:21 -154.985618 14.163018 BFGS: 15 16:02:21 -162.055967 11.797843 BFGS: 16 16:02:21 -168.835442 9.465974 BFGS: 17 16:02:21 -175.243000 8.232912 BFGS: 18 16:02:21 -180.882487 7.740554 BFGS: 19 16:02:21 -185.682966 7.191513 BFGS: 20 16:02:21 -189.772016 6.618745 BFGS: 21 16:02:21 -193.263115 6.048573 BFGS: 22 16:02:21 -196.255314 5.507188 BFGS: 23 16:02:21 -198.834902 5.006708 BFGS: 24 16:02:21 -201.079173 4.566155 BFGS: 25 16:02:21 -203.057348 5.282880 BFGS: 26 16:02:21 -204.836979 6.184623 BFGS: 27 16:02:21 -206.485627 6.998008 BFGS: 28 16:02:21 -208.072017 7.737620 BFGS: 29 16:02:21 -209.664526 8.425737 BFGS: 30 16:02:21 -211.269491 9.072631 BFGS: 31 16:02:21 -212.928797 9.697124 BFGS: 32 16:02:21 -214.684219 10.306230 BFGS: 33 16:02:22 -216.577451 10.915234 BFGS: 34 16:02:22 -218.660042 11.535588 BFGS: 35 16:02:22 -221.003953 12.164809 BFGS: 36 16:02:22 -223.717803 12.772797 BFGS: 37 16:02:22 -226.883950 13.270472 BFGS: 38 16:02:22 -230.252448 13.391998 BFGS: 39 16:02:22 -232.711768 12.696966 BFGS: 40 16:02:22 -232.939677 10.853868 BFGS: 41 16:02:22 -233.875854 11.906691 BFGS: 42 16:02:22 -234.591623 11.976703 BFGS: 43 16:02:22 -235.310832 12.009769 BFGS: 44 16:02:22 -236.040576 12.031102 BFGS: 45 16:02:22 -236.781595 12.041010 BFGS: 46 16:02:22 -237.530095 12.044002 BFGS: 47 16:02:22 -238.284023 12.036037 BFGS: 48 16:02:22 -239.042332 12.016671 BFGS: 49 16:02:22 -239.804223 11.984217 BFGS: 50 16:02:22 -240.568115 11.943523 BFGS: 51 16:02:22 -241.332953 11.887174 BFGS: 52 16:02:22 -242.097879 11.817971 BFGS: 53 16:02:22 -242.862155 11.736931 BFGS: 54 16:02:22 -243.625408 11.675527 BFGS: 55 16:02:22 -244.387460 11.717493 BFGS: 56 16:02:22 -245.148520 11.751534 BFGS: 57 16:02:22 -245.907672 11.778939 BFGS: 58 16:02:22 -246.664332 11.796683 BFGS: 59 16:02:22 -247.418456 11.808785 BFGS: 60 16:02:22 -248.170254 11.816132 BFGS: 61 16:02:23 -248.920388 11.819783 BFGS: 62 16:02:23 -249.668884 11.821196 BFGS: 63 16:02:23 -250.415787 11.993504 BFGS: 64 16:02:23 -251.163263 12.195940 BFGS: 65 16:02:23 -251.912351 12.354785 BFGS: 66 16:02:23 -252.665300 12.470012 BFGS: 67 16:02:23 -253.424823 12.542702 BFGS: 68 16:02:23 -254.194178 12.575624 BFGS: 69 16:02:24 -254.976497 12.570136 BFGS: 70 16:02:24 -255.774480 12.531057 BFGS: 71 16:02:24 -256.592201 12.461742 BFGS: 72 16:02:24 -257.432803 12.367774 BFGS: 73 16:02:24 -258.296877 12.251130 BFGS: 74 16:02:24 -259.187444 12.176942 BFGS: 75 16:02:24 -260.104143 12.268535 BFGS: 76 16:02:24 -261.046480 12.367897 BFGS: 77 16:02:25 -262.009647 12.473344 BFGS: 78 16:02:25 -262.991677 12.589407 BFGS: 79 16:02:25 -263.987181 12.706249 BFGS: 80 16:02:25 -264.988630 12.820848 BFGS: 81 16:02:25 -265.993991 12.934098 BFGS: 82 16:02:25 -267.001927 13.044352 BFGS: 83 16:02:26 -268.011273 13.151809 BFGS: 84 16:02:26 -269.020419 13.250204 BFGS: 85 16:02:26 -270.027814 13.338891 BFGS: 86 16:02:26 -271.031303 13.418408 BFGS: 87 16:02:26 -272.028521 13.479042 BFGS: 88 16:02:26 -273.016092 13.520978 BFGS: 89 16:02:26 -273.990820 13.541378 BFGS: 90 16:02:26 -274.949758 13.537420 BFGS: 91 16:02:26 -275.889999 13.509247 BFGS: 92 16:02:26 -276.810882 13.458333 BFGS: 93 16:02:27 -277.712581 13.382822 BFGS: 94 16:02:27 -278.597220 13.296856 BFGS: 95 16:02:27 -279.467262 13.187880 BFGS: 96 16:02:27 -280.328211 13.069549 BFGS: 97 16:02:27 -281.184461 12.971844 BFGS: 98 16:02:27 -282.039788 13.096410 BFGS: 99 16:02:27 -282.896892 13.174883 BFGS: 100 16:02:27 -283.757429 13.214554 BFGS: 101 16:02:27 -284.621284 13.223203 BFGS: 102 16:02:27 -285.487207 13.204351 BFGS: 103 16:02:28 -286.352821 13.165085 BFGS: 104 16:02:28 -287.217592 13.109330 BFGS: 105 16:02:28 -288.078656 13.041769 BFGS: 106 16:02:28 -288.932889 12.966408 BFGS: 107 16:02:28 -289.777092 12.886679 BFGS: 108 16:02:28 -290.608430 12.805576 BFGS: 109 16:02:28 -291.423223 12.726532 BFGS: 110 16:02:28 -292.219738 12.648567 BFGS: 111 16:02:28 -292.997211 12.575409 BFGS: 112 16:02:28 -293.753706 12.508426 BFGS: 113 16:02:28 -294.489338 12.444531 BFGS: 114 16:02:28 -295.204087 12.387966 BFGS: 115 16:02:29 -295.899419 12.336769 BFGS: 116 16:02:29 -296.575918 12.290388 BFGS: 117 16:02:29 -297.235423 12.247583 BFGS: 118 16:02:29 -297.878531 12.209943 BFGS: 119 16:02:29 -298.507588 12.174385 BFGS: 120 16:02:29 -299.123863 12.141324 BFGS: 121 16:02:29 -299.728384 12.111584 BFGS: 122 16:02:29 -300.322590 12.082784 BFGS: 123 16:02:29 -300.907521 12.054466 BFGS: 124 16:02:29 -301.484500 12.026183 BFGS: 125 16:02:29 -302.054155 11.997770 BFGS: 126 16:02:30 -302.617119 11.971420 BFGS: 127 16:02:30 -303.174201 11.945280 BFGS: 128 16:02:30 -303.725979 11.919099 BFGS: 129 16:02:30 -304.272961 11.894455 BFGS: 130 16:02:30 -304.815473 11.867055 BFGS: 131 16:02:30 -305.353687 11.841446 BFGS: 132 16:02:30 -305.888265 11.814859 BFGS: 133 16:02:30 -306.419379 11.789838 BFGS: 134 16:02:30 -306.947668 11.764926 BFGS: 135 16:02:30 -307.473548 11.738456 BFGS: 136 16:02:30 -307.996781 11.714304 BFGS: 137 16:02:31 -308.518247 11.688979 BFGS: 138 16:02:31 -309.038001 11.666093 BFGS: 139 16:02:31 -309.556332 11.642719 BFGS: 140 16:02:31 -310.073565 11.619468 BFGS: 141 16:02:31 -310.589828 11.596319 BFGS: 142 16:02:31 -311.105239 11.573210 BFGS: 143 16:02:31 -311.619923 11.550734 BFGS: 144 16:02:31 -312.133846 11.527422 BFGS: 145 16:02:32 -312.647224 11.504798 BFGS: 146 16:02:32 -313.160294 11.480705 BFGS: 147 16:02:32 -313.672825 11.456091 BFGS: 148 16:02:32 -314.184960 11.431861 BFGS: 149 16:02:32 -314.696220 11.405737 BFGS: 150 16:02:32 -315.206806 11.378580 BFGS: 151 16:02:33 -315.717025 11.351843 BFGS: 152 16:02:33 -316.226222 11.321898 BFGS: 153 16:02:33 -316.734885 11.290954 BFGS: 154 16:02:33 -317.243210 11.258041 BFGS: 155 16:02:33 -317.749804 11.223077 BFGS: 156 16:02:33 -318.255473 11.185215 BFGS: 157 16:02:33 -318.760116 11.144594 BFGS: 158 16:02:33 -319.263553 11.100939 BFGS: 159 16:02:33 -319.765586 11.053953 BFGS: 160 16:02:33 -320.265997 11.003317 BFGS: 161 16:02:34 -320.764648 10.948738 BFGS: 162 16:02:34 -321.261047 10.890277 BFGS: 163 16:02:34 -321.755020 10.826563 BFGS: 164 16:02:34 -322.246518 10.758778 BFGS: 165 16:02:34 -322.734889 10.684984 BFGS: 166 16:02:34 -323.219841 10.604281 BFGS: 167 16:02:34 -323.701187 10.517003 BFGS: 168 16:02:34 -324.178434 10.422080 BFGS: 169 16:02:35 -324.650982 10.321147 BFGS: 170 16:02:35 -325.118573 10.211559 BFGS: 171 16:02:35 -325.580630 10.093295 BFGS: 172 16:02:35 -326.036677 9.965083 BFGS: 173 16:02:35 -326.486006 9.827730 BFGS: 174 16:02:35 -326.928304 9.678608 BFGS: 175 16:02:35 -327.362793 9.519410 BFGS: 176 16:02:35 -327.789011 9.347973 BFGS: 177 16:02:36 -328.206792 9.193850 BFGS: 178 16:02:36 -328.614460 9.159273 BFGS: 179 16:02:36 -329.011727 9.123219 BFGS: 180 16:02:36 -329.398669 9.086701 BFGS: 181 16:02:36 -329.774775 9.050144 BFGS: 182 16:02:36 -330.139822 9.012451 BFGS: 183 16:02:36 -330.494073 8.974123 BFGS: 184 16:02:37 -330.836657 8.936731 BFGS: 185 16:02:37 -331.169546 8.899922 BFGS: 186 16:02:37 -331.494065 8.869818 BFGS: 187 16:02:37 -331.813218 8.833284 BFGS: 188 16:02:37 -332.134404 8.802765 BFGS: 189 16:02:37 -332.468448 8.767850 BFGS: 190 16:02:37 -332.840774 9.144334 BFGS: 191 16:02:37 -333.264212 9.525887 BFGS: 192 16:02:38 -333.603335 9.670110 BFGS: 193 16:02:38 -333.923682 9.670488 BFGS: 194 16:02:38 -334.240577 9.595208 BFGS: 195 16:02:38 -334.557001 9.485549 BFGS: 196 16:02:38 -334.873326 9.358628 BFGS: 197 16:02:38 -335.189469 9.226255 BFGS: 198 16:02:38 -335.505429 9.092675 BFGS: 199 16:02:39 -335.821282 8.960908 BFGS: 200 16:02:39 -336.137336 8.831459 BFGS: 201 16:02:39 -336.453448 8.705380 BFGS: 202 16:02:39 -336.769901 8.583681 BFGS: 203 16:02:39 -337.086910 8.463336 BFGS: 204 16:02:39 -337.404594 8.349047 BFGS: 205 16:02:39 -337.722828 8.236394 BFGS: 206 16:02:39 -338.041904 8.126580 BFGS: 207 16:02:40 -338.361866 8.019953 BFGS: 208 16:02:40 -338.682766 7.916373 BFGS: 209 16:02:40 -339.004637 7.815934 BFGS: 210 16:02:40 -339.327595 7.718565 BFGS: 211 16:02:40 -339.651550 7.624539 BFGS: 212 16:02:40 -339.976435 7.533208 BFGS: 213 16:02:40 -340.302411 7.445716 BFGS: 214 16:02:41 -340.629345 7.360305 BFGS: 215 16:02:41 -340.957097 7.278412 BFGS: 216 16:02:41 -341.285913 7.199592 BFGS: 217 16:02:41 -341.615722 7.124301 BFGS: 218 16:02:41 -341.946144 7.051334 BFGS: 219 16:02:41 -342.277546 6.980676 BFGS: 220 16:02:41 -342.609609 6.913211 BFGS: 221 16:02:41 -342.942682 6.847975 BFGS: 222 16:02:42 -343.276483 6.785627 BFGS: 223 16:02:42 -343.611088 6.735125 BFGS: 224 16:02:42 -343.946249 6.678691 BFGS: 225 16:02:42 -344.282249 6.623568 BFGS: 226 16:02:42 -344.618821 6.571464 BFGS: 227 16:02:42 -344.955993 6.521401 BFGS: 228 16:02:42 -345.294023 6.475539 BFGS: 229 16:02:42 -345.632538 6.430462 BFGS: 230 16:02:42 -345.971607 6.386810 BFGS: 231 16:02:43 -346.311044 6.345697 BFGS: 232 16:02:43 -346.650969 6.307568 BFGS: 233 16:02:43 -346.991016 6.271486 BFGS: 234 16:02:43 -347.331557 6.237181 BFGS: 235 16:02:43 -347.672513 6.204830 BFGS: 236 16:02:43 -348.013902 6.174300 BFGS: 237 16:02:43 -348.355741 6.145523 BFGS: 238 16:02:43 -348.698232 6.118251 BFGS: 239 16:02:43 -349.041381 6.091669 BFGS: 240 16:02:43 -349.384826 6.066871 BFGS: 241 16:02:43 -349.728639 6.043628 BFGS: 242 16:02:44 -350.072930 6.021738 BFGS: 243 16:02:44 -350.417471 6.001303 BFGS: 244 16:02:44 -350.762536 5.981791 BFGS: 245 16:02:44 -351.108177 6.009130 BFGS: 246 16:02:44 -351.453889 6.065308 BFGS: 247 16:02:44 -351.799825 6.115298 BFGS: 248 16:02:44 -352.146461 6.212687 BFGS: 249 16:02:44 -352.493938 6.370522 BFGS: 250 16:02:44 -352.842428 6.531498 BFGS: 251 16:02:45 -353.192020 6.680909 BFGS: 252 16:02:45 -353.541881 6.835843 BFGS: 253 16:02:45 -353.892277 6.989810 BFGS: 254 16:02:45 -354.243120 7.140090 BFGS: 255 16:02:45 -354.594948 7.287900 BFGS: 256 16:02:45 -354.947262 7.432023 BFGS: 257 16:02:45 -355.300448 7.572999 BFGS: 258 16:02:46 -355.654501 7.710578 BFGS: 259 16:02:46 -356.009503 7.838761 BFGS: 260 16:02:46 -356.365878 7.969920 BFGS: 261 16:02:46 -356.723104 8.093798 BFGS: 262 16:02:46 -357.081051 8.216273 BFGS: 263 16:02:46 -357.439809 8.334094 BFGS: 264 16:02:46 -357.799437 8.448070 BFGS: 265 16:02:46 -358.160113 8.554028 BFGS: 266 16:02:47 -358.521800 8.657016 BFGS: 267 16:02:47 -358.883962 8.755252 BFGS: 268 16:02:47 -359.246957 8.847074 BFGS: 269 16:02:47 -359.610435 8.933146 BFGS: 270 16:02:47 -359.974474 9.013057 BFGS: 271 16:02:47 -360.339215 9.086824 BFGS: 272 16:02:47 -360.704575 9.154161 BFGS: 273 16:02:47 -361.070475 9.214785 BFGS: 274 16:02:48 -361.437022 9.268673 BFGS: 275 16:02:48 -361.803832 9.315161 BFGS: 276 16:02:48 -362.170899 9.354029 BFGS: 277 16:02:48 -362.538193 9.385308 BFGS: 278 16:02:48 -362.905308 9.408176 BFGS: 279 16:02:48 -363.272475 9.423500 BFGS: 280 16:02:48 -363.638984 9.428777 BFGS: 281 16:02:49 -364.005044 9.424769 BFGS: 282 16:02:49 -364.370453 9.411263 BFGS: 283 16:02:49 -364.734868 9.387307 BFGS: 284 16:02:49 -365.098316 9.354360 BFGS: 285 16:02:49 -365.460223 9.312881 BFGS: 286 16:02:49 -365.821294 9.254145 BFGS: 287 16:02:49 -366.180263 9.181631 BFGS: 288 16:02:49 -366.536786 9.094067 BFGS: 289 16:02:50 -366.890499 8.989866 BFGS: 290 16:02:50 -367.241029 8.866764 BFGS: 291 16:02:50 -367.588062 8.722917 BFGS: 292 16:02:50 -367.930214 8.552444 BFGS: 293 16:02:50 -368.268066 8.352810 BFGS: 294 16:02:50 -368.590548 8.118267 BFGS: 295 16:02:50 -368.878624 7.862859 BFGS: 296 16:02:51 -369.136732 7.585695 BFGS: 297 16:02:51 -369.369116 7.283819 BFGS: 298 16:02:51 -369.582785 6.954591 BFGS: 299 16:02:51 -369.786011 6.593086 BFGS: 300 16:02:51 -369.989752 6.185906 BFGS: 301 16:02:51 -370.208185 5.860441 BFGS: 302 16:02:51 -370.459924 6.126757 BFGS: 303 16:02:51 -370.692575 6.280763 BFGS: 304 16:02:52 -370.907414 6.321460 BFGS: 305 16:02:52 -371.109693 6.278692 BFGS: 306 16:02:52 -371.308611 6.176469 BFGS: 307 16:02:52 -371.508417 6.029450 BFGS: 308 16:02:52 -371.711495 5.847758 BFGS: 309 16:02:52 -371.918741 5.634819 BFGS: 310 16:02:52 -372.131162 5.394401 BFGS: 311 16:02:52 -372.350903 5.117411 BFGS: 312 16:02:53 -372.572103 4.814376 BFGS: 313 16:02:53 -372.791292 4.489256 BFGS: 314 16:02:53 -373.009643 4.140150 BFGS: 315 16:02:53 -373.228914 3.764018 BFGS: 316 16:02:53 -373.452480 3.501905 BFGS: 317 16:02:53 -373.687699 3.330785 BFGS: 318 16:02:53 -373.952426 3.055940 BFGS: 319 16:02:54 -374.239411 3.000373 BFGS: 320 16:02:54 -374.399866 3.045842 BFGS: 321 16:02:54 -374.544220 3.122580 BFGS: 322 16:02:54 -374.684024 3.215139 BFGS: 323 16:02:54 -374.821818 3.316893 BFGS: 324 16:02:54 -374.958568 3.422119 BFGS: 325 16:02:54 -375.094710 3.526707 BFGS: 326 16:02:54 -375.230491 3.627674 BFGS: 327 16:02:55 -375.366334 3.723845 BFGS: 328 16:02:55 -375.502183 3.811863 BFGS: 329 16:02:55 -375.638031 3.891470 BFGS: 330 16:02:55 -375.774192 3.961966 BFGS: 331 16:02:55 -375.910729 4.022677 BFGS: 332 16:02:55 -376.047781 4.074346 BFGS: 333 16:02:55 -376.185385 4.114561 BFGS: 334 16:02:56 -376.323225 4.144329 BFGS: 335 16:02:56 -376.461506 4.163007 BFGS: 336 16:02:56 -376.600336 4.170471 BFGS: 337 16:02:56 -376.739048 4.168202 BFGS: 338 16:02:56 -376.878017 4.154348 BFGS: 339 16:02:56 -377.017387 4.129064 BFGS: 340 16:02:56 -377.156566 4.092756 BFGS: 341 16:02:56 -377.295817 4.045189 BFGS: 342 16:02:57 -377.434898 3.986632 BFGS: 343 16:02:57 -377.573728 3.917493 BFGS: 344 16:02:57 -377.712138 3.838409 BFGS: 345 16:02:57 -377.850105 3.750377 BFGS: 346 16:02:57 -377.986979 3.655628 BFGS: 347 16:02:57 -378.122907 3.554713 BFGS: 348 16:02:57 -378.257423 3.451812 BFGS: 349 16:02:57 -378.390392 3.349237 BFGS: 350 16:02:58 -378.521682 3.251031 BFGS: 351 16:02:58 -378.650556 3.163121 BFGS: 352 16:02:58 -378.777040 3.089935 BFGS: 353 16:02:58 -378.900759 3.037218 BFGS: 354 16:02:58 -379.021293 3.009461 BFGS: 355 16:02:58 -379.138005 3.008761 BFGS: 356 16:02:58 -379.250238 3.034750 BFGS: 357 16:02:59 -379.357335 3.080922 BFGS: 358 16:02:59 -379.458412 3.135976 BFGS: 359 16:02:59 -379.554138 3.190580 BFGS: 360 16:02:59 -379.644564 3.236956 BFGS: 361 16:02:59 -379.729504 3.270967 BFGS: 362 16:02:59 -379.811032 3.293162 BFGS: 363 16:02:59 -379.887096 3.300271 BFGS: 364 16:03:00 -379.960187 3.294082 BFGS: 365 16:03:00 -380.030833 3.276495 BFGS: 366 16:03:00 -380.099774 3.248158 BFGS: 367 16:03:00 -380.167385 3.208006 BFGS: 368 16:03:00 -380.233758 3.159298 BFGS: 369 16:03:00 -380.299343 3.099551 BFGS: 370 16:03:01 -380.365035 3.030730 BFGS: 371 16:03:01 -380.427787 2.956504 BFGS: 372 16:03:01 -380.490413 2.865644 BFGS: 373 16:03:01 -380.552695 2.756626 BFGS: 374 16:03:01 -380.615688 2.622624 BFGS: 375 16:03:01 -380.680813 2.455128 BFGS: 376 16:03:01 -380.750236 2.238955 BFGS: 377 16:03:01 -380.829412 1.946597 BFGS: 378 16:03:02 -380.903375 1.675879 BFGS: 379 16:03:02 -380.964097 1.645409 BFGS: 380 16:03:02 -380.998822 1.502664 BFGS: 381 16:03:02 -381.022734 1.320863 BFGS: 382 16:03:02 -381.041789 1.175381 BFGS: 383 16:03:02 -381.059660 1.269592 BFGS: 384 16:03:03 -381.091543 1.361944 BFGS: 385 16:03:03 -381.144159 1.421413 BFGS: 386 16:03:03 -381.252061 2.035322 BFGS: 387 16:03:03 -381.346250 2.393119 BFGS: 388 16:03:03 -381.431609 2.536751 BFGS: 389 16:03:03 -381.514506 2.563672 BFGS: 390 16:03:03 -381.593770 2.514657 BFGS: 391 16:03:04 -381.668114 2.416781 BFGS: 392 16:03:04 -381.737362 2.267344 BFGS: 393 16:03:04 -381.800385 2.080093 BFGS: 394 16:03:04 -381.856664 1.850178 BFGS: 395 16:03:04 -381.905690 1.566876 BFGS: 396 16:03:04 -381.945559 1.226862 BFGS: 397 16:03:05 -381.974878 0.807353 BFGS: 398 16:03:05 -381.988382 0.457293 BFGS: 399 16:03:05 -381.993194 0.402923 BFGS: 400 16:03:05 -382.003567 0.366381 BFGS: 401 16:03:05 -382.007884 0.358651 BFGS: 402 16:03:06 -382.012772 0.313549 BFGS: 403 16:03:06 -382.017749 0.368900 BFGS: 404 16:03:06 -382.026403 0.360030 BFGS: 405 16:03:06 -382.033496 0.295351 BFGS: 406 16:03:06 -382.036085 0.228950 BFGS: 407 16:03:06 -382.036917 0.218888 BFGS: 408 16:03:06 -382.037404 0.229662 BFGS: 409 16:03:07 -382.038149 0.245249 BFGS: 410 16:03:07 -382.038987 0.241359 BFGS: 411 16:03:07 -382.039694 0.205498 BFGS: 412 16:03:07 -382.040016 0.161605 BFGS: 413 16:03:07 -382.040116 0.140646 BFGS: 414 16:03:07 -382.040155 0.134226 BFGS: 415 16:03:07 -382.040173 0.132624 BFGS: 416 16:03:07 -382.040180 0.132665 BFGS: 417 16:03:08 -382.040184 0.133275 BFGS: 418 16:03:08 -382.040184 0.133292 BFGS: 419 16:03:08 -382.040188 0.133265 BFGS: 420 16:03:08 -382.040195 0.133134 BFGS: 421 16:03:08 -382.040215 0.132819 BFGS: 422 16:03:08 -382.040264 0.144082 BFGS: 423 16:03:09 -382.040397 0.166709 BFGS: 424 16:03:09 -382.040740 0.206272 BFGS: 425 16:03:09 -382.041703 0.277311 BFGS: 426 16:03:09 -382.044204 0.429163 BFGS: 427 16:03:09 -382.048590 0.542265 BFGS: 428 16:03:09 -382.056524 0.667122 BFGS: 429 16:03:10 -382.066685 0.781633 BFGS: 430 16:03:10 -382.079962 0.881538 BFGS: 431 16:03:10 -382.096723 0.953569 BFGS: 432 16:03:10 -382.116514 0.989260 BFGS: 433 16:03:10 -382.139399 0.983204 BFGS: 434 16:03:11 -382.165700 0.913213 BFGS: 435 16:03:11 -382.187542 0.834347 BFGS: 436 16:03:11 -382.215216 0.599969 BFGS: 437 16:03:11 -382.233234 0.423739 BFGS: 438 16:03:11 -382.248961 0.240354 BFGS: 439 16:03:11 -382.261002 0.206514 BFGS: 440 16:03:12 -382.281603 0.425834 BFGS: 441 16:03:12 -382.313720 0.635452 BFGS: 442 16:03:12 -382.385470 0.496962 BFGS: 443 16:03:12 -382.510015 0.381162 BFGS: 444 16:03:12 -382.724784 0.584132 BFGS: 445 16:03:12 -383.092889 0.968105 BFGS: 446 16:03:13 -383.702949 1.382475 BFGS: 447 16:03:13 -384.597187 1.215620 BFGS: 448 16:03:13 -385.210940 1.304734 BFGS: 449 16:03:13 -385.410899 1.373725 BFGS: 450 16:03:13 -385.594492 1.352004 BFGS: 451 16:03:13 -385.804894 1.087584 BFGS: 452 16:03:14 -385.981741 1.090869 BFGS: 453 16:03:14 -386.189244 0.628758 BFGS: 454 16:03:14 -386.322026 0.509111 BFGS: 455 16:03:14 -386.457915 0.465683 BFGS: 456 16:03:15 -386.550255 0.537383 BFGS: 457 16:03:15 -386.636464 0.837996 BFGS: 458 16:03:15 -386.718466 1.197119 BFGS: 459 16:03:15 -386.791963 1.685405 BFGS: 460 16:03:15 -386.887870 2.047692 BFGS: 461 16:03:15 -387.008048 1.934721 BFGS: 462 16:03:15 -387.134336 1.738587 BFGS: 463 16:03:15 -387.239593 1.679113 BFGS: 464 16:03:15 -387.354505 1.640704 BFGS: 465 16:03:16 -387.459911 1.586046 BFGS: 466 16:03:16 -387.564691 1.583706 BFGS: 467 16:03:16 -387.668627 1.477206 BFGS: 468 16:03:16 -387.766962 1.478980 BFGS: 469 16:03:16 -387.865389 1.392594 BFGS: 470 16:03:16 -387.959211 1.361261 BFGS: 471 16:03:16 -388.052077 1.297513 BFGS: 472 16:03:16 -388.141412 1.266761 BFGS: 473 16:03:16 -388.229700 1.229017 BFGS: 474 16:03:16 -388.314044 1.235339 BFGS: 475 16:03:16 -388.396748 1.217006 BFGS: 476 16:03:16 -388.476565 1.258625 BFGS: 477 16:03:16 -388.555622 1.278994 BFGS: 478 16:03:17 -388.631915 1.384937 BFGS: 479 16:03:17 -388.710137 1.463034 BFGS: 480 16:03:17 -388.786393 1.596964 BFGS: 481 16:03:17 -388.858225 1.872481 BFGS: 482 16:03:17 -388.942113 1.484938 BFGS: 483 16:03:17 -389.060164 1.558857 BFGS: 484 16:03:17 -389.150676 1.574288 BFGS: 485 16:03:17 -389.677642 1.465418 BFGS: 486 16:03:17 -390.202371 3.297966 BFGS: 487 16:03:17 -390.718561 5.218718 BFGS: 488 16:03:18 -391.211796 6.992853 BFGS: 489 16:03:18 -391.625317 8.343401 BFGS: 490 16:03:18 -391.884924 9.003001 BFGS: 491 16:03:18 -392.057938 9.112742 BFGS: 492 16:03:18 -392.250083 8.992147 BFGS: 493 16:03:18 -392.484417 8.756291 BFGS: 494 16:03:18 -392.777293 8.588065 BFGS: 495 16:03:19 -393.045113 8.339928 BFGS: 496 16:03:19 -393.392367 8.196042 BFGS: 497 16:03:19 -393.765589 8.087461 BFGS: 498 16:03:19 -394.195777 7.974450 BFGS: 499 16:03:19 -394.666001 7.927183 BFGS: 500 16:03:19 -395.165370 7.814030 BFGS: 501 16:03:19 -395.691907 7.824332 BFGS: 502 16:03:19 -396.218048 7.660861 BFGS: 503 16:03:19 -396.758750 7.661126 BFGS: 504 16:03:20 -397.259988 7.523346 BFGS: 505 16:03:20 -397.754458 7.453649 BFGS: 506 16:03:20 -398.224018 7.313316 BFGS: 507 16:03:20 -398.684495 7.193849 BFGS: 508 16:03:20 -399.130997 7.023946 BFGS: 509 16:03:20 -399.565801 6.860096 BFGS: 510 16:03:20 -399.987817 6.652686 BFGS: 511 16:03:20 -400.403023 6.442736 BFGS: 512 16:03:20 -400.807059 6.189771 BFGS: 513 16:03:21 -401.204721 5.939933 BFGS: 514 16:03:21 -401.589504 5.642424 BFGS: 515 16:03:21 -401.969478 5.364966 BFGS: 516 16:03:21 -402.337951 5.022691 BFGS: 517 16:03:21 -402.701853 4.737012 BFGS: 518 16:03:21 -403.052400 4.513540 BFGS: 519 16:03:21 -403.399072 4.400350 BFGS: 520 16:03:21 -403.733109 4.301381 BFGS: 521 16:03:22 -404.062431 4.186492 BFGS: 522 16:03:22 -404.381128 4.083882 BFGS: 523 16:03:22 -404.693664 3.972635 BFGS: 524 16:03:22 -404.995190 3.869619 BFGS: 525 16:03:22 -405.291170 3.771032 BFGS: 526 16:03:22 -405.579405 3.685258 BFGS: 527 16:03:22 -405.863277 3.714832 BFGS: 528 16:03:23 -406.139375 3.778300 BFGS: 529 16:03:23 -406.411350 3.804232 BFGS: 530 16:03:23 -406.677524 3.863130 BFGS: 531 16:03:23 -406.940118 4.029004 BFGS: 532 16:03:23 -407.196779 4.379454 BFGS: 533 16:03:23 -407.449347 4.752250 BFGS: 534 16:03:23 -407.698820 5.122336 BFGS: 535 16:03:24 -407.945082 5.508315 BFGS: 536 16:03:24 -408.186941 5.878155 BFGS: 537 16:03:24 -408.425937 6.247179 BFGS: 538 16:03:24 -408.661735 6.607142 BFGS: 539 16:03:24 -408.893631 6.954225 BFGS: 540 16:03:24 -409.121442 7.287216 BFGS: 541 16:03:25 -409.346177 7.605565 BFGS: 542 16:03:25 -409.569395 7.914548 BFGS: 543 16:03:25 -409.790333 8.202017 BFGS: 544 16:03:25 -410.010290 8.493719 BFGS: 545 16:03:25 -410.226932 8.750205 BFGS: 546 16:03:25 -410.442182 9.003521 BFGS: 547 16:03:25 -410.656118 9.236279 BFGS: 548 16:03:25 -410.868442 9.460537 BFGS: 549 16:03:26 -411.078428 9.665615 BFGS: 550 16:03:26 -411.286536 9.857034 BFGS: 551 16:03:26 -411.492275 10.035228 BFGS: 552 16:03:26 -411.696340 10.196971 BFGS: 553 16:03:26 -411.898314 10.348753 BFGS: 554 16:03:26 -412.097420 10.488698 BFGS: 555 16:03:26 -412.294487 10.616536 BFGS: 556 16:03:26 -412.488652 10.738196 BFGS: 557 16:03:26 -412.680606 10.849242 BFGS: 558 16:03:26 -412.869728 10.949597 BFGS: 559 16:03:26 -413.056417 11.041210 BFGS: 560 16:03:26 -413.240104 11.127878 BFGS: 561 16:03:27 -413.420188 11.215033 BFGS: 562 16:03:27 -413.598385 11.290725 BFGS: 563 16:03:27 -413.773952 11.359598 BFGS: 564 16:03:27 -413.947399 11.430396 BFGS: 565 16:03:27 -414.117015 11.487660 BFGS: 566 16:03:27 -414.285126 11.568416 BFGS: 567 16:03:27 -414.451406 11.574714 BFGS: 568 16:03:28 -414.614506 11.695718 BFGS: 569 16:03:28 -414.775764 11.657947 BFGS: 570 16:03:28 -414.934932 11.790644 BFGS: 571 16:03:28 -415.091070 11.741807 BFGS: 572 16:03:28 -415.246153 11.882763 BFGS: 573 16:03:28 -415.398409 11.833587 BFGS: 574 16:03:28 -415.549746 11.952053 BFGS: 575 16:03:28 -415.699586 11.927212 BFGS: 576 16:03:29 -415.847430 12.039113 BFGS: 577 16:03:29 -415.995638 12.036956 BFGS: 578 16:03:29 -416.142789 12.107180 BFGS: 579 16:03:29 -416.290196 12.127297 BFGS: 580 16:03:29 -416.438201 12.179892 BFGS: 581 16:03:29 -416.586275 12.218593 BFGS: 582 16:03:29 -416.735493 12.249118 BFGS: 583 16:03:30 -416.885708 12.295062 BFGS: 584 16:03:30 -417.037812 12.321898 BFGS: 585 16:03:30 -417.191781 12.365520 BFGS: 586 16:03:30 -417.348041 12.384967 BFGS: 587 16:03:30 -417.506041 12.460070 BFGS: 588 16:03:30 -417.667771 12.457951 BFGS: 589 16:03:31 -417.832143 12.533415 BFGS: 590 16:03:31 -418.000668 12.528564 BFGS: 591 16:03:31 -418.172938 12.597539 BFGS: 592 16:03:31 -418.349691 12.595804 BFGS: 593 16:03:31 -418.530839 12.659058 BFGS: 594 16:03:31 -418.717121 12.654015 BFGS: 595 16:03:31 -418.907876 12.709861 BFGS: 596 16:03:31 -419.103567 12.702403 BFGS: 597 16:03:32 -419.304658 12.758815 BFGS: 598 16:03:32 -419.511468 12.752328 BFGS: 599 16:03:32 -419.723855 12.797967 BFGS: 600 16:03:32 -419.942245 12.790412 BFGS: 601 16:03:32 -420.166349 12.823353 BFGS: 602 16:03:32 -420.396615 12.809693 BFGS: 603 16:03:32 -420.632323 12.836567 BFGS: 604 16:03:33 -420.874070 12.813373 BFGS: 605 16:03:33 -421.121256 12.829921 BFGS: 606 16:03:33 -421.374243 12.796776 BFGS: 607 16:03:33 -421.632768 12.796561 BFGS: 608 16:03:33 -421.896876 12.745536 BFGS: 609 16:03:33 -422.166051 12.728478 BFGS: 610 16:03:33 -422.439552 12.691457 BFGS: 611 16:03:34 -422.717780 12.659065 BFGS: 612 16:03:34 -423.001322 12.574163 BFGS: 613 16:03:34 -423.289298 12.525152 BFGS: 614 16:03:34 -423.582175 12.415609 BFGS: 615 16:03:34 -423.879185 12.347128 BFGS: 616 16:03:34 -424.180138 12.214148 BFGS: 617 16:03:34 -424.485993 12.123178 BFGS: 618 16:03:35 -424.795426 11.974772 BFGS: 619 16:03:35 -425.109988 11.864040 BFGS: 620 16:03:35 -425.429812 11.695150 BFGS: 621 16:03:35 -425.755531 11.572956 BFGS: 622 16:03:35 -426.087826 11.386922 BFGS: 623 16:03:35 -426.427402 11.256185 BFGS: 624 16:03:35 -426.774758 11.070862 BFGS: 625 16:03:35 -427.133407 10.930640 BFGS: 626 16:03:36 -427.503287 10.745909 BFGS: 627 16:03:36 -427.870474 10.605993 BFGS: 628 16:03:36 -428.225426 10.441603 BFGS: 629 16:03:36 -428.573303 10.313645 BFGS: 630 16:03:36 -428.913929 10.172084 BFGS: 631 16:03:36 -429.250687 10.042017 BFGS: 632 16:03:36 -429.584604 9.901665 BFGS: 633 16:03:37 -429.917420 9.767686 BFGS: 634 16:03:37 -430.249073 9.615964 BFGS: 635 16:03:37 -430.580104 9.449057 BFGS: 636 16:03:37 -430.911958 9.260512 BFGS: 637 16:03:37 -431.244883 9.047755 BFGS: 638 16:03:37 -431.578509 8.807195 BFGS: 639 16:03:37 -431.912773 8.531320 BFGS: 640 16:03:38 -432.247765 8.212152 BFGS: 641 16:03:38 -432.576114 7.854212 BFGS: 642 16:03:38 -432.893061 7.457155 BFGS: 643 16:03:38 -433.196591 7.029746 BFGS: 644 16:03:38 -433.488775 6.563349 BFGS: 645 16:03:38 -433.767318 6.062054 BFGS: 646 16:03:38 -434.033176 5.524891 BFGS: 647 16:03:39 -434.285040 4.962234 BFGS: 648 16:03:39 -434.522488 4.375282 BFGS: 649 16:03:39 -434.746230 4.013082 BFGS: 650 16:03:39 -434.955825 3.825836 BFGS: 651 16:03:39 -435.150656 3.630844 BFGS: 652 16:03:39 -435.333080 3.427724 BFGS: 653 16:03:40 -435.503362 3.217873 BFGS: 654 16:03:40 -435.662498 3.001677 BFGS: 655 16:03:40 -435.812445 2.781107 BFGS: 656 16:03:40 -435.954525 2.559171 BFGS: 657 16:03:40 -436.089728 2.633392 BFGS: 658 16:03:40 -436.220229 2.707563 BFGS: 659 16:03:41 -436.347613 2.765906 BFGS: 660 16:03:41 -436.472105 2.803015 BFGS: 661 16:03:41 -436.593313 2.868470 BFGS: 662 16:03:41 -436.712584 3.209131 BFGS: 663 16:03:41 -436.828630 3.518879 BFGS: 664 16:03:41 -436.941126 3.803286 BFGS: 665 16:03:41 -437.049047 4.064668 BFGS: 666 16:03:42 -437.149009 4.294032 BFGS: 667 16:03:42 -437.240412 4.503551 BFGS: 668 16:03:42 -437.315644 4.674104 BFGS: 669 16:03:42 -437.377581 4.806653 BFGS: 670 16:03:42 -437.428096 4.901910 BFGS: 671 16:03:42 -437.470461 4.956997 BFGS: 672 16:03:43 -437.508790 4.970019 BFGS: 673 16:03:43 -437.547550 4.934969 BFGS: 674 16:03:43 -437.590282 4.855339 BFGS: 675 16:03:43 -437.639006 4.729844 BFGS: 676 16:03:43 -437.694737 4.561996 BFGS: 677 16:03:43 -437.756879 4.361802 BFGS: 678 16:03:43 -437.824890 4.131348 BFGS: 679 16:03:43 -437.897459 3.879043 BFGS: 680 16:03:43 -437.973341 3.610714 BFGS: 681 16:03:43 -438.051488 3.333037 BFGS: 682 16:03:44 -438.131194 3.056129 BFGS: 683 16:03:44 -438.212350 2.787344 BFGS: 684 16:03:44 -438.293098 2.539911 BFGS: 685 16:03:44 -438.375801 2.319005 BFGS: 686 16:03:44 -438.462204 2.128931 BFGS: 687 16:03:45 -438.555210 1.977372 BFGS: 688 16:03:45 -438.657914 1.879929 BFGS: 689 16:03:45 -438.774743 1.890774 BFGS: 690 16:03:45 -438.905620 2.221620 BFGS: 691 16:03:45 -438.993937 2.269173 BFGS: 692 16:03:45 -439.091750 2.106527 BFGS: 693 16:03:45 -439.167451 1.984460 BFGS: 694 16:03:46 -439.239973 1.811601 BFGS: 695 16:03:46 -439.313638 1.594867 BFGS: 696 16:03:46 -439.390942 1.219671 BFGS: 697 16:03:46 -439.439960 1.086416 BFGS: 698 16:03:46 -439.477373 1.133807 BFGS: 699 16:03:46 -439.511936 1.069464 BFGS: 700 16:03:46 -439.545200 0.965641 BFGS: 701 16:03:47 -439.577331 0.741600 BFGS: 702 16:03:47 -439.603792 0.647215 BFGS: 703 16:03:47 -439.635580 0.660307 BFGS: 704 16:03:47 -439.668001 0.479128 BFGS: 705 16:03:47 -439.684512 0.363627 BFGS: 706 16:03:47 -439.692926 0.223873 BFGS: 707 16:03:47 -439.699968 0.425593 BFGS: 708 16:03:48 -439.705709 0.256500 BFGS: 709 16:03:48 -439.708874 0.182761 BFGS: 710 16:03:48 -439.709966 0.091753 BFGS: 711 16:03:48 -439.710353 0.054674 BFGS: 712 16:03:48 -439.710554 0.040325 BFGS: 713 16:03:48 -439.710701 0.029866 BFGS: 714 16:03:48 -439.710752 0.016495 BFGS: 715 16:03:48 -439.710760 0.004828 BFGS: 716 16:03:48 -439.710761 0.000849 BFGS: 717 16:03:48 -439.710761 0.000160 BFGS: 718 16:03:49 -439.710761 0.000043 BFGS: 719 16:03:49 -439.710761 0.000007 BFGS: 720 16:03:49 -439.710761 0.000001 BFGS: 721 16:03:49 -439.710761 0.000001 BFGS: 722 16:03:49 -439.710761 0.000000 BFGS: 723 16:03:49 -439.710761 0.000000 BFGS: 724 16:03:49 -439.710761 0.000000 BFGS: 725 16:03:50 -439.710761 0.000000 BFGS: 726 16:03:50 -439.710761 0.000000 Minimization converged after 726 steps. Maximum force component: 6.742354147508428e-09 eV/Angstrom Maximum stress component: 3.805448689386147e-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 = [[8.92719473e-01 4.03398694e-13 3.92719473e-01] [6.07280527e-01 1.00000000e+00 8.92719473e-01] [1.07280527e-01 5.00000000e-01 1.07280527e-01] [3.92719473e-01 5.00000000e-01 6.07280527e-01] [1.07280527e-01 1.00000000e+00 6.07280527e-01] [3.92719473e-01 4.03362595e-13 1.07280527e-01] [8.92719473e-01 5.00000000e-01 8.92719473e-01] [6.07280527e-01 5.00000000e-01 3.92719473e-01] [8.18073565e-01 5.00000000e-01 1.81926435e-01] [6.81926435e-01 5.00000000e-01 6.81926435e-01] [1.81926435e-01 1.00000000e+00 3.18073565e-01] [3.18073565e-01 2.91913454e-12 8.18073565e-01] [1.81926435e-01 5.00000000e-01 8.18073565e-01] [3.18073565e-01 5.00000000e-01 3.18073565e-01] [8.18073565e-01 2.91912920e-12 6.81926435e-01] [6.81926435e-01 1.00000000e+00 1.81926435e-01] [1.00000000e+00 1.46703604e-01 6.76328540e-12] [5.00000000e-01 8.53296396e-01 5.00000000e-01] [2.06070050e-12 6.46703604e-01 5.00000000e-01] [5.00000000e-01 3.53296396e-01 1.00000000e+00] [2.06076472e-12 8.53296396e-01 1.00000000e+00] [5.00000000e-01 1.46703604e-01 5.00000000e-01] [1.00000000e+00 3.53296396e-01 5.00000000e-01] [5.00000000e-01 6.46703604e-01 6.76325771e-12]] cellpar = Cell([[4.32833388700356, -8.892594399208692e-35, 0.0], [-3.557872471265507e-34, 10.212034765741185, 0.0], [0.0, 0.0, 4.328333886957648]]) forces = [[-5.71773703e-10 -5.03591397e-10 3.18561621e-09] [ 5.71773703e-10 5.03591397e-10 3.18561621e-09] [ 5.71773703e-10 -5.03591397e-10 -3.18561621e-09] [-5.71773703e-10 5.03591397e-10 -3.18561621e-09] [ 5.71773703e-10 5.03591397e-10 -3.18561621e-09] [-5.71773703e-10 -5.03591397e-10 -3.18561621e-09] [-5.71773703e-10 5.03591397e-10 3.18561621e-09] [ 5.71773703e-10 -5.03591397e-10 3.18561621e-09] [-2.85961659e-09 1.55823997e-10 1.20821880e-09] [ 2.85961659e-09 -1.55823997e-10 1.20821880e-09] [ 2.85961659e-09 1.55823997e-10 -1.20821880e-09] [-2.85961659e-09 -1.55823997e-10 -1.20821880e-09] [ 2.85961659e-09 -1.55823997e-10 -1.20821880e-09] [-2.85961659e-09 1.55823997e-10 -1.20821880e-09] [-2.85961659e-09 -1.55823997e-10 1.20821880e-09] [ 2.85961659e-09 1.55823997e-10 1.20821880e-09] [-1.33093048e-10 -6.74235415e-09 -1.78948501e-09] [ 1.33093048e-10 6.74235415e-09 -1.78948501e-09] [ 1.33093048e-10 -6.74235415e-09 1.78948501e-09] [-1.33093048e-10 6.74235415e-09 1.78948501e-09] [ 1.33093048e-10 6.74235415e-09 1.78948501e-09] [-1.33093048e-10 -6.74235415e-09 1.78948501e-09] [-1.33093048e-10 6.74235415e-09 -1.78948501e-09] [ 1.33093048e-10 -6.74235415e-09 -1.78948501e-09]] stress = [-2.84992956e-11 3.80544869e-10 4.13739949e-11 0.00000000e+00 0.00000000e+00 7.13883568e-32] energy per atom = -18.321281702372364 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti'] representative atom coordinates = [[0.13401724 0.78894143 0.37468927] [0.49687022 0.97602177 0.73751235] [0.25680283 0.88464842 0.04093625]] spacegroup = 61 cell = [[4.8825, 0, 0], [0, 9.569, 0], [0, 0, 5.037]] ========================================= Step Time Energy fmax BFGS: 0 16:03:53 -163.089097 39.982039 BFGS: 1 16:03:53 -179.302150 23.064128 BFGS: 2 16:03:53 -183.891247 20.994268 BFGS: 3 16:03:53 -187.451881 19.913564 BFGS: 4 16:03:53 -190.754434 18.488703 BFGS: 5 16:03:54 -194.141919 17.316925 BFGS: 6 16:03:54 -197.719273 16.040496 BFGS: 7 16:03:54 -201.497682 14.768910 BFGS: 8 16:03:54 -205.423384 13.420133 BFGS: 9 16:03:54 -209.479907 12.089031 BFGS: 10 16:03:54 -213.539576 10.683019 BFGS: 11 16:03:54 -217.620223 9.308410 BFGS: 12 16:03:54 -221.594613 8.796178 BFGS: 13 16:03:54 -225.480532 8.641045 BFGS: 14 16:03:54 -229.193362 8.399674 BFGS: 15 16:03:54 -232.737352 8.083449 BFGS: 16 16:03:54 -236.077236 7.698154 BFGS: 17 16:03:55 -239.202908 7.262587 BFGS: 18 16:03:55 -242.109931 6.802598 BFGS: 19 16:03:55 -244.813534 6.316142 BFGS: 20 16:03:55 -247.320467 5.827048 BFGS: 21 16:03:55 -249.654205 6.656692 BFGS: 22 16:03:55 -251.823457 7.713875 BFGS: 23 16:03:55 -253.836970 8.681150 BFGS: 24 16:03:55 -255.773476 9.549677 BFGS: 25 16:03:55 -257.716651 10.331570 BFGS: 26 16:03:55 -259.733802 11.017363 BFGS: 27 16:03:55 -262.068407 11.613080 BFGS: 28 16:03:55 -265.161452 12.116234 BFGS: 29 16:03:55 -269.581825 12.512357 BFGS: 30 16:03:56 -275.636507 12.742380 BFGS: 31 16:03:56 -282.686446 12.602601 BFGS: 32 16:03:56 -286.809156 11.503718 BFGS: 33 16:03:56 -287.834804 11.554706 BFGS: 34 16:03:56 -288.820968 11.281513 BFGS: 35 16:03:56 -289.696673 10.907902 BFGS: 36 16:03:56 -290.518592 10.461773 BFGS: 37 16:03:56 -291.310570 9.984710 BFGS: 38 16:03:56 -292.090767 9.689755 BFGS: 39 16:03:57 -292.870260 9.508891 BFGS: 40 16:03:57 -293.655489 9.312482 BFGS: 41 16:03:57 -294.449146 9.104503 BFGS: 42 16:03:57 -295.252380 8.896151 BFGS: 43 16:03:57 -296.062500 8.685114 BFGS: 44 16:03:57 -296.876355 8.475531 BFGS: 45 16:03:58 -297.690660 8.262689 BFGS: 46 16:03:58 -298.501099 8.053496 BFGS: 47 16:03:58 -299.306288 7.836402 BFGS: 48 16:03:58 -300.103310 7.627786 BFGS: 49 16:03:58 -300.892793 7.726337 BFGS: 50 16:03:58 -301.674320 7.986209 BFGS: 51 16:03:58 -302.450852 8.247484 BFGS: 52 16:03:59 -303.224935 8.514934 BFGS: 53 16:03:59 -304.001021 8.793340 BFGS: 54 16:03:59 -304.779658 9.081627 BFGS: 55 16:03:59 -305.563878 9.384231 BFGS: 56 16:03:59 -306.351817 9.696664 BFGS: 57 16:03:59 -307.301379 10.271429 BFGS: 58 16:04:00 -308.109556 11.436596 BFGS: 59 16:04:00 -309.541118 11.778762 BFGS: 60 16:04:00 -311.464050 12.020546 BFGS: 61 16:04:00 -313.954018 12.160160 BFGS: 62 16:04:01 -317.174436 12.190761 BFGS: 63 16:04:01 -321.389450 12.086846 BFGS: 64 16:04:01 -326.937980 11.822560 BFGS: 65 16:04:01 -334.228446 11.369792 BFGS: 66 16:04:01 -343.550528 10.678600 BFGS: 67 16:04:01 -352.956560 9.620953 BFGS: 68 16:04:02 -355.630446 8.973015 BFGS: 69 16:04:02 -356.675875 8.839160 BFGS: 70 16:04:02 -357.708494 8.629316 BFGS: 71 16:04:02 -358.638483 8.405213 BFGS: 72 16:04:02 -359.514496 8.170759 BFGS: 73 16:04:03 -360.337407 7.945847 BFGS: 74 16:04:03 -361.129653 7.725319 BFGS: 75 16:04:03 -361.891492 7.520178 BFGS: 76 16:04:03 -362.644197 7.312149 BFGS: 77 16:04:03 -363.384681 7.110088 BFGS: 78 16:04:04 -364.122725 6.908763 BFGS: 79 16:04:04 -364.857554 6.707093 BFGS: 80 16:04:04 -365.590444 6.704141 BFGS: 81 16:04:04 -366.325728 6.697165 BFGS: 82 16:04:04 -367.059011 6.685042 BFGS: 83 16:04:04 -367.788980 6.666664 BFGS: 84 16:04:04 -368.516410 6.728750 BFGS: 85 16:04:05 -369.232776 6.875954 BFGS: 86 16:04:05 -369.937630 6.994131 BFGS: 87 16:04:05 -370.621232 7.104849 BFGS: 88 16:04:05 -371.283312 7.164420 BFGS: 89 16:04:05 -371.913572 7.215082 BFGS: 90 16:04:05 -372.518107 7.200281 BFGS: 91 16:04:06 -373.089424 7.190476 BFGS: 92 16:04:06 -373.637776 7.119343 BFGS: 93 16:04:06 -374.158553 7.076488 BFGS: 94 16:04:06 -374.665931 6.970156 BFGS: 95 16:04:06 -375.152900 6.922254 BFGS: 96 16:04:06 -375.636698 6.787641 BFGS: 97 16:04:07 -376.102807 6.765596 BFGS: 98 16:04:07 -376.575530 6.608363 BFGS: 99 16:04:07 -377.030911 6.611387 BFGS: 100 16:04:07 -377.498279 6.458602 BFGS: 101 16:04:07 -377.951195 6.465185 BFGS: 102 16:04:07 -378.414235 6.353840 BFGS: 103 16:04:08 -378.869630 6.336846 BFGS: 104 16:04:08 -379.330790 6.267115 BFGS: 105 16:04:08 -379.789860 6.234262 BFGS: 106 16:04:08 -380.252618 6.180119 BFGS: 107 16:04:08 -380.714651 6.150331 BFGS: 108 16:04:09 -381.179345 6.107925 BFGS: 109 16:04:09 -381.644251 6.070677 BFGS: 110 16:04:09 -382.110152 6.043416 BFGS: 111 16:04:09 -382.577600 6.014823 BFGS: 112 16:04:09 -383.048699 5.971910 BFGS: 113 16:04:10 -383.519352 5.939225 BFGS: 114 16:04:10 -383.992760 5.892796 BFGS: 115 16:04:10 -384.465464 5.857443 BFGS: 116 16:04:10 -384.940861 5.806381 BFGS: 117 16:04:10 -385.414796 5.766186 BFGS: 118 16:04:10 -385.891617 5.706662 BFGS: 119 16:04:11 -386.364956 5.713527 BFGS: 120 16:04:11 -386.843363 5.887920 BFGS: 121 16:04:11 -387.317123 6.063533 BFGS: 122 16:04:11 -387.796198 6.227203 BFGS: 123 16:04:11 -388.267646 6.396525 BFGS: 124 16:04:12 -388.746480 6.552816 BFGS: 125 16:04:12 -389.214295 6.714574 BFGS: 126 16:04:12 -389.691002 6.854640 BFGS: 127 16:04:12 -390.154353 7.006935 BFGS: 128 16:04:12 -390.626113 7.132493 BFGS: 129 16:04:12 -391.083606 7.272656 BFGS: 130 16:04:12 -391.547603 7.387878 BFGS: 131 16:04:13 -391.998177 7.511027 BFGS: 132 16:04:13 -392.452340 7.611823 BFGS: 133 16:04:13 -392.893855 7.715383 BFGS: 134 16:04:13 -393.335627 7.796250 BFGS: 135 16:04:13 -393.764429 7.875355 BFGS: 136 16:04:14 -394.190767 7.931069 BFGS: 137 16:04:14 -394.603514 7.983027 BFGS: 138 16:04:14 -395.012465 8.007879 BFGS: 139 16:04:14 -395.406158 8.023233 BFGS: 140 16:04:14 -395.795122 8.002399 BFGS: 141 16:04:15 -396.167529 7.967966 BFGS: 142 16:04:15 -396.535273 7.882025 BFGS: 143 16:04:15 -396.886308 7.774910 BFGS: 144 16:04:15 -397.223959 7.592859 BFGS: 145 16:04:15 -397.524432 7.393770 BFGS: 146 16:04:15 -397.787753 7.128793 BFGS: 147 16:04:16 -398.036961 6.839672 BFGS: 148 16:04:16 -398.271155 6.488659 BFGS: 149 16:04:16 -398.508076 6.115597 BFGS: 150 16:04:16 -398.742363 5.688297 BFGS: 151 16:04:16 -398.984156 5.336669 BFGS: 152 16:04:16 -399.225690 5.279136 BFGS: 153 16:04:17 -399.472428 5.093738 BFGS: 154 16:04:17 -399.714131 4.907181 BFGS: 155 16:04:17 -399.952290 4.628589 BFGS: 156 16:04:17 -400.179460 4.330651 BFGS: 157 16:04:17 -400.393810 3.963878 BFGS: 158 16:04:17 -400.591145 3.619156 BFGS: 159 16:04:18 -400.771907 3.670965 BFGS: 160 16:04:18 -400.934374 3.672162 BFGS: 161 16:04:18 -401.092690 3.607189 BFGS: 162 16:04:18 -401.265239 3.327293 BFGS: 163 16:04:18 -401.428288 2.941336 BFGS: 164 16:04:18 -401.566537 2.574820 BFGS: 165 16:04:19 -401.694944 2.218237 BFGS: 166 16:04:19 -401.813875 1.865246 BFGS: 167 16:04:19 -401.922655 1.545749 BFGS: 168 16:04:19 -402.020332 1.282182 BFGS: 169 16:04:19 -402.107002 1.326923 BFGS: 170 16:04:20 -402.183242 1.373656 BFGS: 171 16:04:20 -402.251134 1.423362 BFGS: 172 16:04:20 -402.311029 1.444802 BFGS: 173 16:04:20 -402.366176 1.642967 BFGS: 174 16:04:20 -402.418322 1.811582 BFGS: 175 16:04:20 -402.468390 1.932985 BFGS: 176 16:04:21 -402.516931 1.989501 BFGS: 177 16:04:21 -402.563794 1.969564 BFGS: 178 16:04:21 -402.608051 1.861088 BFGS: 179 16:04:21 -402.648530 1.654436 BFGS: 180 16:04:21 -402.682705 1.313337 BFGS: 181 16:04:21 -402.705991 0.786234 BFGS: 182 16:04:21 -402.714366 0.529333 BFGS: 183 16:04:22 -402.723381 0.342276 BFGS: 184 16:04:22 -402.726673 0.319127 BFGS: 185 16:04:22 -402.733891 0.280879 BFGS: 186 16:04:22 -402.743425 0.263782 BFGS: 187 16:04:22 -402.754063 0.314698 BFGS: 188 16:04:22 -402.761613 0.310384 BFGS: 189 16:04:23 -402.765685 0.243516 BFGS: 190 16:04:23 -402.767060 0.178114 BFGS: 191 16:04:23 -402.768152 0.147000 BFGS: 192 16:04:23 -402.768766 0.139353 BFGS: 193 16:04:23 -402.769209 0.123834 BFGS: 194 16:04:23 -402.769556 0.082737 BFGS: 195 16:04:23 -402.769788 0.034798 BFGS: 196 16:04:23 -402.769867 0.015323 BFGS: 197 16:04:24 -402.769882 0.006186 BFGS: 198 16:04:24 -402.769885 0.004154 BFGS: 199 16:04:24 -402.769886 0.001437 BFGS: 200 16:04:24 -402.769887 0.000495 BFGS: 201 16:04:24 -402.769887 0.000111 BFGS: 202 16:04:24 -402.769887 0.000065 BFGS: 203 16:04:24 -402.769887 0.000037 BFGS: 204 16:04:24 -402.769887 0.000022 BFGS: 205 16:04:25 -402.769887 0.000009 BFGS: 206 16:04:25 -402.769887 0.000002 BFGS: 207 16:04:25 -402.769887 0.000000 BFGS: 208 16:04:25 -402.769887 0.000000 BFGS: 209 16:04:25 -402.769887 0.000000 BFGS: 210 16:04:25 -402.769887 0.000000 Minimization converged after 210 steps. Maximum force component: 8.485624504344965e-09 eV/Angstrom Maximum stress component: 3.9240762551038353e-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 = [[0.08563909 0.93851357 0.45669478] [0.41436091 0.06148643 0.95669478] [0.91436091 0.43851357 0.04330522] [0.58563909 0.56148643 0.54330522] [0.91436091 0.06148643 0.54330522] [0.58563909 0.93851357 0.04330522] [0.08563909 0.56148643 0.95669478] [0.41436091 0.43851357 0.45669478] [0.5063644 0.93236606 0.80791939] [0.9936356 0.06763394 0.30791939] [0.4936356 0.43236606 0.69208061] [0.0063644 0.56763394 0.19208061] [0.4936356 0.06763394 0.19208061] [0.0063644 0.93236606 0.69208061] [0.5063644 0.56763394 0.30791939] [0.9936356 0.43236606 0.80791939] [0.15647154 0.84264362 0.07679847] [0.34352846 0.15735638 0.57679847] [0.84352846 0.34264362 0.42320153] [0.65647154 0.65735638 0.92320153] [0.84352846 0.15735638 0.92320153] [0.65647154 0.84264362 0.42320153] [0.15647154 0.65735638 0.57679847] [0.34352846 0.34264362 0.07679847]] cellpar = Cell([[4.837868818842118, 5.726740228205464e-35, 0.0], [5.684635933602103e-36, 7.430690099079466, 0.0], [0.0, 0.0, 5.311681079681022]]) forces = [[ 7.11729081e-09 7.85397526e-10 -3.95898445e-09] [-7.11729081e-09 -7.85397526e-10 -3.95898445e-09] [-7.11729081e-09 7.85397526e-10 3.95898445e-09] [ 7.11729081e-09 -7.85397526e-10 3.95898445e-09] [-7.11729081e-09 -7.85397526e-10 3.95898445e-09] [ 7.11729081e-09 7.85397526e-10 3.95898445e-09] [ 7.11729081e-09 -7.85397526e-10 -3.95898445e-09] [-7.11729081e-09 7.85397526e-10 -3.95898445e-09] [-3.17723371e-10 -4.22163270e-09 -8.48562450e-09] [ 3.17723371e-10 4.22163270e-09 -8.48562450e-09] [ 3.17723371e-10 -4.22163270e-09 8.48562450e-09] [-3.17723371e-10 4.22163270e-09 8.48562450e-09] [ 3.17723371e-10 4.22163270e-09 8.48562450e-09] [-3.17723371e-10 -4.22163270e-09 8.48562450e-09] [-3.17723371e-10 4.22163270e-09 -8.48562450e-09] [ 3.17723371e-10 -4.22163270e-09 -8.48562450e-09] [ 6.44353853e-09 1.32722635e-09 -4.07958259e-09] [-6.44353853e-09 -1.32722635e-09 -4.07958259e-09] [-6.44353853e-09 1.32722635e-09 4.07958259e-09] [ 6.44353853e-09 -1.32722635e-09 4.07958259e-09] [-6.44353853e-09 -1.32722635e-09 4.07958259e-09] [ 6.44353853e-09 1.32722635e-09 4.07958259e-09] [ 6.44353853e-09 -1.32722635e-09 -4.07958259e-09] [-6.44353853e-09 1.32722635e-09 -4.07958259e-09]] stress = [ 1.69948923e-10 1.35333616e-10 -3.92407626e-10 0.00000000e+00 0.00000000e+00 1.14232504e-46] energy per atom = -16.782078610633043 =============================================== 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_61_2c_c, while relaxed is A2B_oC24_64_2f_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1