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 13:43:45 -52.061447 43.646649 BFGS: 1 13:43:47 -66.328533 41.007975 BFGS: 2 13:43:48 -74.005245 38.441327 BFGS: 3 13:43:49 -80.587600 37.044315 BFGS: 4 13:43:50 -86.238135 35.500656 BFGS: 5 13:43:51 -91.737083 33.261744 BFGS: 6 13:43:53 -97.949825 31.664280 BFGS: 7 13:43:54 -104.455858 29.814657 BFGS: 8 13:43:55 -111.224720 27.817823 BFGS: 9 13:43:56 -118.307662 25.713358 BFGS: 10 13:43:57 -125.557984 23.517428 BFGS: 11 13:43:58 -132.916520 21.246537 BFGS: 12 13:43:59 -140.320431 18.911651 BFGS: 13 13:44:01 -147.706748 16.544432 BFGS: 14 13:44:02 -154.985618 14.163018 BFGS: 15 13:44:04 -162.055967 11.797843 BFGS: 16 13:44:05 -168.835442 9.465974 BFGS: 17 13:44:06 -175.243000 8.232912 BFGS: 18 13:44:07 -180.882487 7.740554 BFGS: 19 13:44:08 -185.682966 7.191513 BFGS: 20 13:44:09 -189.772016 6.618745 BFGS: 21 13:44:10 -193.263115 6.048573 BFGS: 22 13:44:12 -196.255314 5.507188 BFGS: 23 13:44:13 -198.834902 5.006708 BFGS: 24 13:44:14 -201.079173 4.566155 BFGS: 25 13:44:15 -203.057348 5.282880 BFGS: 26 13:44:17 -204.836979 6.184623 BFGS: 27 13:44:18 -206.485627 6.998008 BFGS: 28 13:44:19 -208.072017 7.737620 BFGS: 29 13:44:20 -209.664526 8.425737 BFGS: 30 13:44:21 -211.269491 9.072631 BFGS: 31 13:44:22 -212.928797 9.697124 BFGS: 32 13:44:23 -214.684219 10.306230 BFGS: 33 13:44:25 -216.577451 10.915234 BFGS: 34 13:44:26 -218.660042 11.535588 BFGS: 35 13:44:27 -221.003953 12.164809 BFGS: 36 13:44:28 -223.717803 12.772797 BFGS: 37 13:44:30 -226.883950 13.270472 BFGS: 38 13:44:31 -230.252448 13.391998 BFGS: 39 13:44:32 -232.711768 12.696966 BFGS: 40 13:44:33 -232.939677 10.853868 BFGS: 41 13:44:34 -233.875854 11.906691 BFGS: 42 13:44:35 -234.591623 11.976703 BFGS: 43 13:44:36 -235.310832 12.009769 BFGS: 44 13:44:37 -236.040576 12.031102 BFGS: 45 13:44:38 -236.781595 12.041010 BFGS: 46 13:44:39 -237.530095 12.044002 BFGS: 47 13:44:41 -238.284023 12.036037 BFGS: 48 13:44:42 -239.042332 12.016671 BFGS: 49 13:44:43 -239.804223 11.984217 BFGS: 50 13:44:44 -240.568115 11.943523 BFGS: 51 13:44:45 -241.332953 11.887174 BFGS: 52 13:44:46 -242.097879 11.817971 BFGS: 53 13:44:47 -242.862155 11.736931 BFGS: 54 13:44:48 -243.625408 11.675527 BFGS: 55 13:44:49 -244.387460 11.717493 BFGS: 56 13:44:50 -245.148520 11.751534 BFGS: 57 13:44:51 -245.907672 11.778939 BFGS: 58 13:44:52 -246.664332 11.796683 BFGS: 59 13:44:53 -247.418456 11.808785 BFGS: 60 13:44:54 -248.170254 11.816132 BFGS: 61 13:44:56 -248.920388 11.819783 BFGS: 62 13:44:57 -249.668884 11.821196 BFGS: 63 13:44:59 -250.415787 11.993504 BFGS: 64 13:45:00 -251.163263 12.195940 BFGS: 65 13:45:02 -251.912351 12.354785 BFGS: 66 13:45:03 -252.665300 12.470012 BFGS: 67 13:45:04 -253.424823 12.542702 BFGS: 68 13:45:05 -254.194178 12.575624 BFGS: 69 13:45:07 -254.976497 12.570136 BFGS: 70 13:45:08 -255.774480 12.531057 BFGS: 71 13:45:09 -256.592202 12.461742 BFGS: 72 13:45:09 -257.432803 12.367774 BFGS: 73 13:45:10 -258.296877 12.251130 BFGS: 74 13:45:12 -259.187444 12.176942 BFGS: 75 13:45:13 -260.104143 12.268535 BFGS: 76 13:45:14 -261.046480 12.367897 BFGS: 77 13:45:16 -262.009647 12.473344 BFGS: 78 13:45:17 -262.991677 12.589407 BFGS: 79 13:45:18 -263.987181 12.706249 BFGS: 80 13:45:19 -264.988630 12.820848 BFGS: 81 13:45:20 -265.993991 12.934098 BFGS: 82 13:45:21 -267.001927 13.044352 BFGS: 83 13:45:22 -268.011273 13.151809 BFGS: 84 13:45:24 -269.020419 13.250204 BFGS: 85 13:45:25 -270.027814 13.338891 BFGS: 86 13:45:27 -271.031303 13.418408 BFGS: 87 13:45:28 -272.028521 13.479042 BFGS: 88 13:45:29 -273.016092 13.520978 BFGS: 89 13:45:30 -273.990820 13.541378 BFGS: 90 13:45:31 -274.949758 13.537420 BFGS: 91 13:45:32 -275.889999 13.509247 BFGS: 92 13:45:33 -276.810882 13.458333 BFGS: 93 13:45:34 -277.712581 13.382822 BFGS: 94 13:45:35 -278.597220 13.296856 BFGS: 95 13:45:37 -279.467262 13.187880 BFGS: 96 13:45:38 -280.328211 13.069549 BFGS: 97 13:45:40 -281.184461 12.971844 BFGS: 98 13:45:41 -282.039788 13.096410 BFGS: 99 13:45:42 -282.896892 13.174883 BFGS: 100 13:45:44 -283.757429 13.214554 BFGS: 101 13:45:45 -284.621284 13.223203 BFGS: 102 13:45:47 -285.487207 13.204351 BFGS: 103 13:45:49 -286.352821 13.165085 BFGS: 104 13:45:50 -287.217592 13.109330 BFGS: 105 13:45:51 -288.078656 13.041769 BFGS: 106 13:45:53 -288.932889 12.966408 BFGS: 107 13:45:54 -289.777092 12.886679 BFGS: 108 13:45:55 -290.608430 12.805576 BFGS: 109 13:45:56 -291.423223 12.726532 BFGS: 110 13:45:57 -292.219738 12.648567 BFGS: 111 13:45:58 -292.997211 12.575409 BFGS: 112 13:46:00 -293.753706 12.508426 BFGS: 113 13:46:01 -294.489338 12.444531 BFGS: 114 13:46:02 -295.204087 12.387966 BFGS: 115 13:46:03 -295.899419 12.336769 BFGS: 116 13:46:04 -296.575918 12.290388 BFGS: 117 13:46:05 -297.235423 12.247583 BFGS: 118 13:46:06 -297.878531 12.209943 BFGS: 119 13:46:07 -298.507588 12.174385 BFGS: 120 13:46:09 -299.123863 12.141324 BFGS: 121 13:46:10 -299.728384 12.111584 BFGS: 122 13:46:12 -300.322590 12.082784 BFGS: 123 13:46:14 -300.907521 12.054466 BFGS: 124 13:46:16 -301.484500 12.026183 BFGS: 125 13:46:17 -302.054155 11.997770 BFGS: 126 13:46:19 -302.617119 11.971420 BFGS: 127 13:46:20 -303.174201 11.945280 BFGS: 128 13:46:21 -303.725979 11.919099 BFGS: 129 13:46:22 -304.272961 11.894455 BFGS: 130 13:46:24 -304.815473 11.867055 BFGS: 131 13:46:25 -305.353687 11.841446 BFGS: 132 13:46:26 -305.888265 11.814859 BFGS: 133 13:46:27 -306.419379 11.789838 BFGS: 134 13:46:29 -306.947668 11.764926 BFGS: 135 13:46:30 -307.473548 11.738456 BFGS: 136 13:46:31 -307.996781 11.714304 BFGS: 137 13:46:32 -308.518247 11.688979 BFGS: 138 13:46:33 -309.038001 11.666093 BFGS: 139 13:46:34 -309.556332 11.642719 BFGS: 140 13:46:36 -310.073565 11.619468 BFGS: 141 13:46:37 -310.589828 11.596319 BFGS: 142 13:46:39 -311.105239 11.573210 BFGS: 143 13:46:41 -311.619923 11.550734 BFGS: 144 13:46:43 -312.133846 11.527422 BFGS: 145 13:46:44 -312.647224 11.504798 BFGS: 146 13:46:46 -313.160294 11.480705 BFGS: 147 13:46:48 -313.672825 11.456091 BFGS: 148 13:46:49 -314.184960 11.431861 BFGS: 149 13:46:50 -314.696220 11.405737 BFGS: 150 13:46:52 -315.206806 11.378580 BFGS: 151 13:46:53 -315.717025 11.351843 BFGS: 152 13:46:54 -316.226222 11.321898 BFGS: 153 13:46:56 -316.734885 11.290954 BFGS: 154 13:46:57 -317.243210 11.258041 BFGS: 155 13:46:58 -317.749804 11.223077 BFGS: 156 13:47:00 -318.255473 11.185215 BFGS: 157 13:47:01 -318.760116 11.144594 BFGS: 158 13:47:03 -319.263553 11.100939 BFGS: 159 13:47:04 -319.765586 11.053953 BFGS: 160 13:47:05 -320.265997 11.003317 BFGS: 161 13:47:08 -320.764648 10.948738 BFGS: 162 13:47:09 -321.261047 10.890277 BFGS: 163 13:47:12 -321.755020 10.826563 BFGS: 164 13:47:13 -322.246518 10.758778 BFGS: 165 13:47:15 -322.734889 10.684984 BFGS: 166 13:47:16 -323.219841 10.604281 BFGS: 167 13:47:17 -323.701187 10.517003 BFGS: 168 13:47:18 -324.178434 10.422080 BFGS: 169 13:47:19 -324.650982 10.321147 BFGS: 170 13:47:20 -325.118573 10.211559 BFGS: 171 13:47:21 -325.580630 10.093295 BFGS: 172 13:47:23 -326.036677 9.965083 BFGS: 173 13:47:24 -326.486006 9.827730 BFGS: 174 13:47:25 -326.928304 9.678608 BFGS: 175 13:47:27 -327.362793 9.519410 BFGS: 176 13:47:29 -327.789011 9.347973 BFGS: 177 13:47:30 -328.206792 9.193850 BFGS: 178 13:47:32 -328.614460 9.159273 BFGS: 179 13:47:33 -329.011727 9.123219 BFGS: 180 13:47:34 -329.398669 9.086701 BFGS: 181 13:47:36 -329.774775 9.050144 BFGS: 182 13:47:38 -330.139822 9.012451 BFGS: 183 13:47:39 -330.494073 8.974123 BFGS: 184 13:47:40 -330.836657 8.936731 BFGS: 185 13:47:42 -331.169546 8.899922 BFGS: 186 13:47:43 -331.494065 8.869818 BFGS: 187 13:47:44 -331.813218 8.833284 BFGS: 188 13:47:46 -332.134404 8.802765 BFGS: 189 13:47:47 -332.468448 8.767850 BFGS: 190 13:47:49 -332.840774 9.144334 BFGS: 191 13:47:50 -333.264212 9.525887 BFGS: 192 13:47:52 -333.603335 9.670110 BFGS: 193 13:47:53 -333.923682 9.670488 BFGS: 194 13:47:55 -334.240577 9.595208 BFGS: 195 13:47:56 -334.557001 9.485549 BFGS: 196 13:47:57 -334.873326 9.358628 BFGS: 197 13:47:58 -335.189469 9.226255 BFGS: 198 13:47:59 -335.505429 9.092675 BFGS: 199 13:48:01 -335.821282 8.960908 BFGS: 200 13:48:02 -336.137336 8.831459 BFGS: 201 13:48:03 -336.453448 8.705380 BFGS: 202 13:48:04 -336.769901 8.583681 BFGS: 203 13:48:05 -337.086910 8.463336 BFGS: 204 13:48:07 -337.404594 8.349047 BFGS: 205 13:48:08 -337.722828 8.236394 BFGS: 206 13:48:10 -338.041904 8.126580 BFGS: 207 13:48:11 -338.361866 8.019953 BFGS: 208 13:48:12 -338.682766 7.916373 BFGS: 209 13:48:13 -339.004637 7.815934 BFGS: 210 13:48:14 -339.327595 7.718565 BFGS: 211 13:48:15 -339.651550 7.624539 BFGS: 212 13:48:17 -339.976435 7.533208 BFGS: 213 13:48:18 -340.302411 7.445716 BFGS: 214 13:48:19 -340.629345 7.360305 BFGS: 215 13:48:20 -340.957097 7.278412 BFGS: 216 13:48:21 -341.285913 7.199592 BFGS: 217 13:48:22 -341.615722 7.124301 BFGS: 218 13:48:23 -341.946144 7.051334 BFGS: 219 13:48:24 -342.277546 6.980676 BFGS: 220 13:48:25 -342.609609 6.913211 BFGS: 221 13:48:27 -342.942682 6.847975 BFGS: 222 13:48:28 -343.276483 6.785627 BFGS: 223 13:48:30 -343.611088 6.735125 BFGS: 224 13:48:32 -343.946249 6.678691 BFGS: 225 13:48:34 -344.282249 6.623568 BFGS: 226 13:48:36 -344.618821 6.571464 BFGS: 227 13:48:37 -344.955993 6.521401 BFGS: 228 13:48:38 -345.294023 6.475539 BFGS: 229 13:48:40 -345.632538 6.430462 BFGS: 230 13:48:40 -345.971607 6.386810 BFGS: 231 13:48:42 -346.311044 6.345697 BFGS: 232 13:48:43 -346.650969 6.307568 BFGS: 233 13:48:44 -346.991016 6.271486 BFGS: 234 13:48:46 -347.331557 6.237181 BFGS: 235 13:48:48 -347.672513 6.204830 BFGS: 236 13:48:49 -348.013902 6.174300 BFGS: 237 13:48:50 -348.355741 6.145523 BFGS: 238 13:48:52 -348.698232 6.118251 BFGS: 239 13:48:54 -349.041381 6.091669 BFGS: 240 13:48:55 -349.384826 6.066871 BFGS: 241 13:48:56 -349.728639 6.043628 BFGS: 242 13:48:58 -350.072930 6.021738 BFGS: 243 13:49:00 -350.417471 6.001303 BFGS: 244 13:49:01 -350.762536 5.981791 BFGS: 245 13:49:03 -351.108177 6.009130 BFGS: 246 13:49:04 -351.453889 6.065308 BFGS: 247 13:49:06 -351.799825 6.115298 BFGS: 248 13:49:07 -352.146461 6.212687 BFGS: 249 13:49:08 -352.493938 6.370522 BFGS: 250 13:49:10 -352.842428 6.531498 BFGS: 251 13:49:11 -353.192020 6.680909 BFGS: 252 13:49:12 -353.541881 6.835843 BFGS: 253 13:49:13 -353.892277 6.989810 BFGS: 254 13:49:14 -354.243120 7.140090 BFGS: 255 13:49:15 -354.594948 7.287900 BFGS: 256 13:49:16 -354.947262 7.432023 BFGS: 257 13:49:16 -355.300448 7.572999 BFGS: 258 13:49:18 -355.654501 7.710578 BFGS: 259 13:49:19 -356.009503 7.838761 BFGS: 260 13:49:20 -356.365878 7.969920 BFGS: 261 13:49:21 -356.723104 8.093798 BFGS: 262 13:49:23 -357.081051 8.216273 BFGS: 263 13:49:24 -357.439809 8.334094 BFGS: 264 13:49:25 -357.799437 8.448070 BFGS: 265 13:49:26 -358.160113 8.554028 BFGS: 266 13:49:27 -358.521800 8.657016 BFGS: 267 13:49:28 -358.883962 8.755252 BFGS: 268 13:49:29 -359.246957 8.847074 BFGS: 269 13:49:30 -359.610435 8.933146 BFGS: 270 13:49:32 -359.974474 9.013057 BFGS: 271 13:49:33 -360.339215 9.086824 BFGS: 272 13:49:34 -360.704575 9.154161 BFGS: 273 13:49:35 -361.070475 9.214785 BFGS: 274 13:49:36 -361.437022 9.268673 BFGS: 275 13:49:37 -361.803832 9.315161 BFGS: 276 13:49:38 -362.170899 9.354029 BFGS: 277 13:49:39 -362.538193 9.385308 BFGS: 278 13:49:40 -362.905308 9.408176 BFGS: 279 13:49:41 -363.272475 9.423500 BFGS: 280 13:49:43 -363.638984 9.428777 BFGS: 281 13:49:43 -364.005044 9.424769 BFGS: 282 13:49:45 -364.370453 9.411263 BFGS: 283 13:49:46 -364.734868 9.387307 BFGS: 284 13:49:48 -365.098316 9.354360 BFGS: 285 13:49:49 -365.460223 9.312881 BFGS: 286 13:49:51 -365.821294 9.254145 BFGS: 287 13:49:54 -366.180263 9.181631 BFGS: 288 13:49:55 -366.536786 9.094067 BFGS: 289 13:49:57 -366.890499 8.989866 BFGS: 290 13:49:59 -367.241029 8.866764 BFGS: 291 13:50:01 -367.588062 8.722917 BFGS: 292 13:50:03 -367.930214 8.552444 BFGS: 293 13:50:04 -368.268066 8.352810 BFGS: 294 13:50:05 -368.590548 8.118267 BFGS: 295 13:50:07 -368.878624 7.862859 BFGS: 296 13:50:08 -369.136732 7.585695 BFGS: 297 13:50:10 -369.369116 7.283819 BFGS: 298 13:50:11 -369.582785 6.954591 BFGS: 299 13:50:13 -369.786012 6.593086 BFGS: 300 13:50:15 -369.989752 6.185906 BFGS: 301 13:50:16 -370.208185 5.860441 BFGS: 302 13:50:17 -370.459924 6.126757 BFGS: 303 13:50:18 -370.692575 6.280763 BFGS: 304 13:50:19 -370.907414 6.321460 BFGS: 305 13:50:21 -371.109693 6.278692 BFGS: 306 13:50:22 -371.308611 6.176469 BFGS: 307 13:50:23 -371.508417 6.029450 BFGS: 308 13:50:25 -371.711495 5.847758 BFGS: 309 13:50:27 -371.918741 5.634819 BFGS: 310 13:50:28 -372.131162 5.394401 BFGS: 311 13:50:29 -372.350903 5.117411 BFGS: 312 13:50:31 -372.572103 4.814376 BFGS: 313 13:50:32 -372.791292 4.489256 BFGS: 314 13:50:33 -373.009643 4.140150 BFGS: 315 13:50:35 -373.228914 3.764018 BFGS: 316 13:50:36 -373.452480 3.501905 BFGS: 317 13:50:37 -373.687699 3.330785 BFGS: 318 13:50:38 -373.952426 3.055940 BFGS: 319 13:50:39 -374.239411 3.000373 BFGS: 320 13:50:41 -374.399866 3.045842 BFGS: 321 13:50:42 -374.544220 3.122580 BFGS: 322 13:50:43 -374.684024 3.215139 BFGS: 323 13:50:44 -374.821818 3.316893 BFGS: 324 13:50:45 -374.958568 3.422119 BFGS: 325 13:50:47 -375.094710 3.526707 BFGS: 326 13:50:48 -375.230491 3.627674 BFGS: 327 13:50:50 -375.366334 3.723845 BFGS: 328 13:50:51 -375.502183 3.811863 BFGS: 329 13:50:53 -375.638031 3.891470 BFGS: 330 13:50:54 -375.774192 3.961966 BFGS: 331 13:50:55 -375.910729 4.022677 BFGS: 332 13:50:57 -376.047781 4.074346 BFGS: 333 13:50:58 -376.185385 4.114561 BFGS: 334 13:51:00 -376.323225 4.144329 BFGS: 335 13:51:02 -376.461506 4.163007 BFGS: 336 13:51:03 -376.600336 4.170471 BFGS: 337 13:51:04 -376.739048 4.168202 BFGS: 338 13:51:05 -376.878017 4.154348 BFGS: 339 13:51:06 -377.017387 4.129064 BFGS: 340 13:51:07 -377.156566 4.092756 BFGS: 341 13:51:08 -377.295817 4.045189 BFGS: 342 13:51:09 -377.434898 3.986632 BFGS: 343 13:51:10 -377.573728 3.917493 BFGS: 344 13:51:11 -377.712138 3.838409 BFGS: 345 13:51:12 -377.850105 3.750377 BFGS: 346 13:51:13 -377.986979 3.655628 BFGS: 347 13:51:14 -378.122907 3.554713 BFGS: 348 13:51:15 -378.257423 3.451812 BFGS: 349 13:51:16 -378.390392 3.349237 BFGS: 350 13:51:18 -378.521682 3.251031 BFGS: 351 13:51:19 -378.650556 3.163121 BFGS: 352 13:51:21 -378.777040 3.089935 BFGS: 353 13:51:22 -378.900759 3.037218 BFGS: 354 13:51:24 -379.021293 3.009461 BFGS: 355 13:51:26 -379.138005 3.008761 BFGS: 356 13:51:27 -379.250238 3.034750 BFGS: 357 13:51:29 -379.357335 3.080922 BFGS: 358 13:51:30 -379.458412 3.135976 BFGS: 359 13:51:31 -379.554138 3.190580 BFGS: 360 13:51:33 -379.644564 3.236956 BFGS: 361 13:51:35 -379.729504 3.270967 BFGS: 362 13:51:37 -379.811032 3.293162 BFGS: 363 13:51:39 -379.887096 3.300271 BFGS: 364 13:51:39 -379.960187 3.294082 BFGS: 365 13:51:41 -380.030833 3.276495 BFGS: 366 13:51:42 -380.099774 3.248158 BFGS: 367 13:51:44 -380.167385 3.208006 BFGS: 368 13:51:45 -380.233758 3.159298 BFGS: 369 13:51:46 -380.299343 3.099551 BFGS: 370 13:51:47 -380.365035 3.030730 BFGS: 371 13:51:49 -380.427787 2.956504 BFGS: 372 13:51:50 -380.490413 2.865644 BFGS: 373 13:51:51 -380.552695 2.756626 BFGS: 374 13:51:53 -380.615688 2.622624 BFGS: 375 13:51:55 -380.680813 2.455128 BFGS: 376 13:51:57 -380.750236 2.238955 BFGS: 377 13:51:59 -380.829412 1.946597 BFGS: 378 13:52:01 -380.903375 1.675879 BFGS: 379 13:52:02 -380.964097 1.645409 BFGS: 380 13:52:03 -380.998822 1.502664 BFGS: 381 13:52:04 -381.022734 1.320863 BFGS: 382 13:52:06 -381.041789 1.175381 BFGS: 383 13:52:07 -381.059660 1.269592 BFGS: 384 13:52:08 -381.091543 1.361944 BFGS: 385 13:52:09 -381.144159 1.421413 BFGS: 386 13:52:10 -381.252061 2.035322 BFGS: 387 13:52:11 -381.346250 2.393119 BFGS: 388 13:52:13 -381.431609 2.536751 BFGS: 389 13:52:14 -381.514506 2.563672 BFGS: 390 13:52:15 -381.593770 2.514657 BFGS: 391 13:52:17 -381.668114 2.416781 BFGS: 392 13:52:18 -381.737362 2.267344 BFGS: 393 13:52:20 -381.800385 2.080093 BFGS: 394 13:52:22 -381.856664 1.850178 BFGS: 395 13:52:23 -381.905690 1.566876 BFGS: 396 13:52:25 -381.945559 1.226862 BFGS: 397 13:52:26 -381.974878 0.807353 BFGS: 398 13:52:28 -381.988382 0.457293 BFGS: 399 13:52:29 -381.993194 0.402923 BFGS: 400 13:52:31 -382.003567 0.366381 BFGS: 401 13:52:32 -382.007884 0.358651 BFGS: 402 13:52:34 -382.012772 0.313549 BFGS: 403 13:52:35 -382.017749 0.368900 BFGS: 404 13:52:37 -382.026403 0.360030 BFGS: 405 13:52:38 -382.033496 0.295351 BFGS: 406 13:52:40 -382.036085 0.228950 BFGS: 407 13:52:42 -382.036917 0.218888 BFGS: 408 13:52:44 -382.037404 0.229662 BFGS: 409 13:52:45 -382.038149 0.245249 BFGS: 410 13:52:47 -382.038987 0.241359 BFGS: 411 13:52:48 -382.039694 0.205498 BFGS: 412 13:52:51 -382.040016 0.161605 BFGS: 413 13:52:53 -382.040116 0.140646 BFGS: 414 13:52:55 -382.040155 0.134226 BFGS: 415 13:52:56 -382.040173 0.132624 BFGS: 416 13:52:57 -382.040180 0.132665 BFGS: 417 13:52:59 -382.040184 0.133275 BFGS: 418 13:53:01 -382.040184 0.133292 BFGS: 419 13:53:03 -382.040188 0.133265 BFGS: 420 13:53:04 -382.040195 0.133134 BFGS: 421 13:53:05 -382.040215 0.132819 BFGS: 422 13:53:07 -382.040264 0.144082 BFGS: 423 13:53:09 -382.040397 0.166709 BFGS: 424 13:53:11 -382.040740 0.206271 BFGS: 425 13:53:13 -382.041703 0.277310 BFGS: 426 13:53:15 -382.044204 0.429163 BFGS: 427 13:53:16 -382.048590 0.542264 BFGS: 428 13:53:18 -382.056524 0.667121 BFGS: 429 13:53:19 -382.066685 0.781633 BFGS: 430 13:53:21 -382.079962 0.881538 BFGS: 431 13:53:22 -382.096723 0.953569 BFGS: 432 13:53:23 -382.116514 0.989260 BFGS: 433 13:53:25 -382.139399 0.983204 BFGS: 434 13:53:26 -382.165700 0.913214 BFGS: 435 13:53:28 -382.187542 0.834348 BFGS: 436 13:53:30 -382.215216 0.599971 BFGS: 437 13:53:31 -382.233234 0.423740 BFGS: 438 13:53:33 -382.248961 0.240355 BFGS: 439 13:53:33 -382.261002 0.206514 BFGS: 440 13:53:35 -382.281602 0.425887 BFGS: 441 13:53:36 -382.313719 0.635497 BFGS: 442 13:53:38 -382.385470 0.496967 BFGS: 443 13:53:39 -382.510015 0.381164 BFGS: 444 13:53:40 -382.724781 0.584128 BFGS: 445 13:53:42 -383.092886 0.968098 BFGS: 446 13:53:43 -383.702943 1.382464 BFGS: 447 13:53:45 -384.597182 1.215612 BFGS: 448 13:53:47 -385.210932 1.304919 BFGS: 449 13:53:48 -385.410880 1.373830 BFGS: 450 13:53:50 -385.594473 1.352041 BFGS: 451 13:53:51 -385.804872 1.087657 BFGS: 452 13:53:53 -385.981726 1.090868 BFGS: 453 13:53:54 -386.189240 0.628742 BFGS: 454 13:53:56 -386.322016 0.509132 BFGS: 455 13:53:57 -386.457912 0.465694 BFGS: 456 13:53:59 -386.550252 0.537370 BFGS: 457 13:54:01 -386.636463 0.837993 BFGS: 458 13:54:02 -386.718467 1.197123 BFGS: 459 13:54:04 -386.791967 1.685413 BFGS: 460 13:54:05 -386.887873 2.047711 BFGS: 461 13:54:06 -387.008054 1.934782 BFGS: 462 13:54:07 -387.134336 1.738676 BFGS: 463 13:54:09 -387.239591 1.679195 BFGS: 464 13:54:11 -387.354511 1.640782 BFGS: 465 13:54:12 -387.459914 1.586105 BFGS: 466 13:54:14 -387.564694 1.583778 BFGS: 467 13:54:15 -387.668629 1.477283 BFGS: 468 13:54:17 -387.766964 1.479013 BFGS: 469 13:54:18 -387.865390 1.392633 BFGS: 470 13:54:20 -387.959211 1.361282 BFGS: 471 13:54:22 -388.052076 1.297523 BFGS: 472 13:54:24 -388.141411 1.266763 BFGS: 473 13:54:26 -388.229698 1.229008 BFGS: 474 13:54:28 -388.314040 1.235329 BFGS: 475 13:54:30 -388.396744 1.216990 BFGS: 476 13:54:31 -388.476560 1.258616 BFGS: 477 13:54:32 -388.555617 1.278990 BFGS: 478 13:54:34 -388.631908 1.384942 BFGS: 479 13:54:35 -388.710130 1.463061 BFGS: 480 13:54:37 -388.786386 1.597003 BFGS: 481 13:54:38 -388.858202 1.872762 BFGS: 482 13:54:40 -388.942053 1.466999 BFGS: 483 13:54:41 -389.060178 1.540786 BFGS: 484 13:54:43 -389.151571 1.562399 BFGS: 485 13:54:44 -389.676750 1.481496 BFGS: 486 13:54:45 -390.198048 3.320944 BFGS: 487 13:54:46 -390.712383 5.237451 BFGS: 488 13:54:48 -391.207196 7.003078 BFGS: 489 13:54:50 -391.625917 8.346679 BFGS: 490 13:54:51 -391.892806 9.010513 BFGS: 491 13:54:53 -392.069395 9.124254 BFGS: 492 13:54:54 -392.263459 9.008863 BFGS: 493 13:54:55 -392.500076 8.772670 BFGS: 494 13:54:56 -392.797882 8.607086 BFGS: 495 13:54:58 -393.071969 8.346499 BFGS: 496 13:54:59 -393.421581 8.201962 BFGS: 497 13:55:00 -393.799939 8.088687 BFGS: 498 13:55:01 -394.229374 7.964672 BFGS: 499 13:55:02 -394.697437 7.926851 BFGS: 500 13:55:03 -395.195033 7.811422 BFGS: 501 13:55:04 -395.718384 7.817600 BFGS: 502 13:55:06 -396.243128 7.681450 BFGS: 503 13:55:08 -396.768673 7.662442 BFGS: 504 13:55:09 -397.265662 7.538870 BFGS: 505 13:55:11 -397.759026 7.467390 BFGS: 506 13:55:13 -398.231816 7.330122 BFGS: 507 13:55:14 -398.696934 7.212101 BFGS: 508 13:55:16 -399.147804 7.039039 BFGS: 509 13:55:17 -399.587597 6.874895 BFGS: 510 13:55:19 -400.015533 6.659112 BFGS: 511 13:55:20 -400.437311 6.449207 BFGS: 512 13:55:21 -400.845879 6.182246 BFGS: 513 13:55:23 -401.248418 5.933411 BFGS: 514 13:55:25 -401.637621 5.619490 BFGS: 515 13:55:27 -402.022811 5.341804 BFGS: 516 13:55:29 -402.394572 4.983733 BFGS: 517 13:55:30 -402.762644 4.871918 BFGS: 518 13:55:31 -403.116303 4.773742 BFGS: 519 13:55:33 -403.465936 4.658802 BFGS: 520 13:55:34 -403.802661 4.553298 BFGS: 521 13:55:35 -404.134347 4.434510 BFGS: 522 13:55:37 -404.454955 4.325234 BFGS: 523 13:55:39 -404.770559 4.208393 BFGS: 524 13:55:40 -405.075588 4.101414 BFGS: 525 13:55:41 -405.374815 4.061281 BFGS: 526 13:55:42 -405.666559 4.112024 BFGS: 527 13:55:44 -405.954824 4.117621 BFGS: 528 13:55:46 -406.234141 4.170759 BFGS: 529 13:55:48 -406.510149 4.182075 BFGS: 530 13:55:50 -406.780629 4.229873 BFGS: 531 13:55:51 -407.048165 4.416055 BFGS: 532 13:55:53 -407.309442 4.799424 BFGS: 533 13:55:54 -407.569994 5.200862 BFGS: 534 13:55:56 -407.826411 5.595335 BFGS: 535 13:55:57 -408.080197 5.996056 BFGS: 536 13:55:59 -408.330968 6.388632 BFGS: 537 13:56:00 -408.577728 6.776337 BFGS: 538 13:56:01 -408.822521 7.154776 BFGS: 539 13:56:02 -409.064335 7.517790 BFGS: 540 13:56:04 -409.303562 7.871779 BFGS: 541 13:56:06 -409.538414 8.202259 BFGS: 542 13:56:07 -409.771987 8.524067 BFGS: 543 13:56:09 -410.005311 8.838727 BFGS: 544 13:56:12 -410.235116 9.127194 BFGS: 545 13:56:15 -410.462831 9.405129 BFGS: 546 13:56:17 -410.688997 9.660527 BFGS: 547 13:56:19 -410.912457 9.906044 BFGS: 548 13:56:20 -411.133714 10.128884 BFGS: 549 13:56:22 -411.352026 10.340558 BFGS: 550 13:56:24 -411.568004 10.531319 BFGS: 551 13:56:25 -411.782139 10.707209 BFGS: 552 13:56:27 -411.994107 10.865845 BFGS: 553 13:56:28 -412.204520 11.015349 BFGS: 554 13:56:29 -412.412071 11.150529 BFGS: 555 13:56:31 -412.617634 11.274465 BFGS: 556 13:56:32 -412.820202 11.390190 BFGS: 557 13:56:34 -413.020174 11.494546 BFGS: 558 13:56:35 -413.217512 11.592607 BFGS: 559 13:56:37 -413.412382 11.667855 BFGS: 560 13:56:39 -413.603149 11.769603 BFGS: 561 13:56:41 -413.791847 11.819978 BFGS: 562 13:56:42 -413.978080 11.919974 BFGS: 563 13:56:44 -414.161138 11.933232 BFGS: 564 13:56:45 -414.341546 12.052776 BFGS: 565 13:56:47 -414.518628 12.045168 BFGS: 566 13:56:49 -414.694091 12.149458 BFGS: 567 13:56:50 -414.866949 12.130864 BFGS: 568 13:56:51 -415.036896 12.219949 BFGS: 569 13:56:53 -415.204458 12.213119 BFGS: 570 13:56:54 -415.370251 12.289074 BFGS: 571 13:56:56 -415.533178 12.278546 BFGS: 572 13:56:57 -415.694636 12.362696 BFGS: 573 13:56:58 -415.854362 12.335695 BFGS: 574 13:56:59 -416.012316 12.412668 BFGS: 575 13:57:01 -416.167996 12.422290 BFGS: 576 13:57:02 -416.323167 12.484697 BFGS: 577 13:57:04 -416.477396 12.485234 BFGS: 578 13:57:05 -416.631049 12.542404 BFGS: 579 13:57:07 -416.784177 12.558178 BFGS: 580 13:57:10 -416.937499 12.593129 BFGS: 581 13:57:11 -417.091226 12.614533 BFGS: 582 13:57:13 -417.245533 12.639513 BFGS: 583 13:57:15 -417.400656 12.672905 BFGS: 584 13:57:17 -417.557306 12.688392 BFGS: 585 13:57:18 -417.715397 12.752951 BFGS: 586 13:57:19 -417.875850 12.724970 BFGS: 587 13:57:21 -418.038206 12.808894 BFGS: 588 13:57:22 -418.202965 12.766208 BFGS: 589 13:57:25 -418.370483 12.867871 BFGS: 590 13:57:26 -418.541659 12.808515 BFGS: 591 13:57:29 -418.715895 12.912958 BFGS: 592 13:57:30 -418.894469 12.857744 BFGS: 593 13:57:32 -419.076714 12.942401 BFGS: 594 13:57:34 -419.263795 12.908070 BFGS: 595 13:57:36 -419.455021 12.969443 BFGS: 596 13:57:38 -419.651496 12.944053 BFGS: 597 13:57:39 -419.852432 12.983322 BFGS: 598 13:57:41 -420.059075 12.976071 BFGS: 599 13:57:43 -420.271086 13.000550 BFGS: 600 13:57:44 -420.488837 12.990449 BFGS: 601 13:57:45 -420.712080 13.005386 BFGS: 602 13:57:47 -420.941241 12.990435 BFGS: 603 13:57:49 -421.176146 12.988934 BFGS: 604 13:57:51 -421.416653 12.972094 BFGS: 605 13:57:53 -421.662818 12.955239 BFGS: 606 13:57:55 -421.914555 12.931240 BFGS: 607 13:57:57 -422.171898 12.898811 BFGS: 608 13:57:59 -422.434877 12.855436 BFGS: 609 13:58:01 -422.702541 12.836257 BFGS: 610 13:58:02 -422.975124 12.776122 BFGS: 611 13:58:04 -423.253784 12.714211 BFGS: 612 13:58:05 -423.537069 12.639101 BFGS: 613 13:58:06 -423.825813 12.553846 BFGS: 614 13:58:08 -424.119954 12.458706 BFGS: 615 13:58:10 -424.418351 12.355821 BFGS: 616 13:58:12 -424.722440 12.236836 BFGS: 617 13:58:13 -425.031801 12.121103 BFGS: 618 13:58:15 -425.346697 11.980938 BFGS: 619 13:58:17 -425.668263 11.848979 BFGS: 620 13:58:18 -425.996932 11.695041 BFGS: 621 13:58:20 -426.333322 11.545082 BFGS: 622 13:58:21 -426.677119 11.398127 BFGS: 623 13:58:23 -427.032345 11.234775 BFGS: 624 13:58:24 -427.398871 11.079083 BFGS: 625 13:58:25 -427.779203 10.905311 BFGS: 626 13:58:27 -428.149705 10.755707 BFGS: 627 13:58:28 -428.510210 10.603331 BFGS: 628 13:58:30 -428.863712 10.465765 BFGS: 629 13:58:31 -429.211556 10.318910 BFGS: 630 13:58:33 -429.555687 10.187738 BFGS: 631 13:58:35 -429.897160 10.040297 BFGS: 632 13:58:37 -430.238085 9.885438 BFGS: 633 13:58:38 -430.577883 9.710782 BFGS: 634 13:58:40 -430.918476 9.523059 BFGS: 635 13:58:41 -431.260065 9.302719 BFGS: 636 13:58:43 -431.602483 9.061112 BFGS: 637 13:58:44 -431.945898 8.773973 BFGS: 638 13:58:46 -432.290326 8.449599 BFGS: 639 13:58:48 -432.627450 8.082585 BFGS: 640 13:58:50 -432.951034 7.683809 BFGS: 641 13:58:51 -433.263907 7.241736 BFGS: 642 13:58:52 -433.562732 6.763157 BFGS: 643 13:58:53 -433.849555 6.240831 BFGS: 644 13:58:55 -434.122019 5.686792 BFGS: 645 13:58:56 -434.379509 5.108200 BFGS: 646 13:58:58 -434.622981 4.494558 BFGS: 647 13:58:59 -434.851450 4.063375 BFGS: 648 13:59:00 -435.064981 3.874712 BFGS: 649 13:59:02 -435.262429 3.677598 BFGS: 650 13:59:04 -435.446571 3.470766 BFGS: 651 13:59:05 -435.617109 3.256559 BFGS: 652 13:59:07 -435.776289 3.033787 BFGS: 653 13:59:08 -435.924903 2.807259 BFGS: 654 13:59:09 -436.065520 2.578472 BFGS: 655 13:59:11 -436.198933 2.582238 BFGS: 656 13:59:12 -436.328457 2.653544 BFGS: 657 13:59:14 -436.453679 2.710461 BFGS: 658 13:59:16 -436.577242 2.746110 BFGS: 659 13:59:17 -436.697393 2.966839 BFGS: 660 13:59:18 -436.816208 3.308528 BFGS: 661 13:59:20 -436.932017 3.618166 BFGS: 662 13:59:21 -437.044565 3.900195 BFGS: 663 13:59:23 -437.152680 4.158665 BFGS: 664 13:59:24 -437.249935 4.377341 BFGS: 665 13:59:25 -437.331146 4.556466 BFGS: 666 13:59:27 -437.398525 4.696699 BFGS: 667 13:59:28 -437.454554 4.799635 BFGS: 668 13:59:30 -437.501777 4.866937 BFGS: 669 13:59:31 -437.543214 4.890260 BFGS: 670 13:59:32 -437.582619 4.876664 BFGS: 671 13:59:34 -437.623613 4.813622 BFGS: 672 13:59:36 -437.669000 4.700270 BFGS: 673 13:59:37 -437.719938 4.540660 BFGS: 674 13:59:38 -437.776906 4.332612 BFGS: 675 13:59:40 -437.839354 4.080870 BFGS: 676 13:59:41 -437.906120 3.787810 BFGS: 677 13:59:43 -437.969999 3.492618 BFGS: 678 13:59:44 -438.031024 3.207602 BFGS: 679 13:59:46 -438.092102 2.934043 BFGS: 680 13:59:48 -438.155137 2.677060 BFGS: 681 13:59:49 -438.223336 2.443315 BFGS: 682 13:59:51 -438.299785 2.243011 BFGS: 683 13:59:52 -438.388218 2.096487 BFGS: 684 13:59:54 -438.493541 2.048096 BFGS: 685 13:59:56 -438.621894 2.225982 BFGS: 686 13:59:57 -438.729439 2.562079 BFGS: 687 13:59:59 -438.818106 2.630874 BFGS: 688 14:00:01 -438.910739 2.556015 BFGS: 689 14:00:02 -439.005618 2.400916 BFGS: 690 14:00:04 -439.099080 2.169650 BFGS: 691 14:00:05 -439.188374 1.831602 BFGS: 692 14:00:07 -439.248342 1.508901 BFGS: 693 14:00:09 -439.294245 1.268421 BFGS: 694 14:00:10 -439.335042 1.236228 BFGS: 695 14:00:11 -439.377707 1.167171 BFGS: 696 14:00:13 -439.426609 1.018913 BFGS: 697 14:00:14 -439.491107 0.747731 BFGS: 698 14:00:16 -439.558632 0.750917 BFGS: 699 14:00:17 -439.627072 0.673169 BFGS: 700 14:00:19 -439.658826 0.520405 BFGS: 701 14:00:21 -439.678249 0.367785 BFGS: 702 14:00:22 -439.689970 0.303157 BFGS: 703 14:00:23 -439.698014 0.292083 BFGS: 704 14:00:25 -439.705936 0.224409 BFGS: 705 14:00:26 -439.709221 0.185199 BFGS: 706 14:00:28 -439.710166 0.110874 BFGS: 707 14:00:29 -439.710462 0.046973 BFGS: 708 14:00:31 -439.710605 0.039053 BFGS: 709 14:00:32 -439.710711 0.033899 BFGS: 710 14:00:33 -439.710739 0.027126 BFGS: 711 14:00:35 -439.710758 0.010598 BFGS: 712 14:00:36 -439.710761 0.002894 BFGS: 713 14:00:38 -439.710761 0.000338 BFGS: 714 14:00:39 -439.710761 0.000064 BFGS: 715 14:00:40 -439.710761 0.000021 BFGS: 716 14:00:42 -439.710761 0.000004 BFGS: 717 14:00:43 -439.710761 0.000001 BFGS: 718 14:00:44 -439.710761 0.000000 BFGS: 719 14:00:45 -439.710761 0.000000 BFGS: 720 14:00:47 -439.710761 0.000000 BFGS: 721 14:00:48 -439.710761 0.000000 Minimization converged after 721 steps. Maximum force component: 5.768580534803014e-09 eV/Angstrom Maximum stress component: 9.795435355312569e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[8.92719473e-01 1.63396807e-11 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 1.63396852e-11 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 4.09450251e-12 3.18073565e-01] [3.18073565e-01 1.00000000e+00 8.18073565e-01] [1.81926435e-01 5.00000000e-01 8.18073565e-01] [3.18073565e-01 5.00000000e-01 3.18073565e-01] [8.18073565e-01 1.00000000e+00 6.81926435e-01] [6.81926435e-01 4.09450251e-12 1.81926435e-01] [1.00000000e+00 1.46703604e-01 1.00000000e+00] [5.00000000e-01 8.53296396e-01 5.00000000e-01] [6.71768884e-12 6.46703604e-01 5.00000000e-01] [5.00000000e-01 3.53296396e-01 1.53634883e-11] [6.71759835e-12 8.53296396e-01 1.53634883e-11] [5.00000000e-01 1.46703604e-01 5.00000000e-01] [1.00000000e+00 3.53296396e-01 5.00000000e-01] [5.00000000e-01 6.46703604e-01 1.00000000e+00]] cellpar = Cell([[4.328333886858216, -1.019102880118462e-35, 0.0], [-2.4243542017060586e-34, 10.212034765795712, 0.0], [0.0, 0.0, 4.328333887103434]]) forces = [[ 3.05963495e-09 -4.72716568e-10 -5.20809344e-09] [-3.05963495e-09 4.72716568e-10 -5.20809344e-09] [-3.05963495e-09 -4.72716568e-10 5.20809344e-09] [ 3.05963495e-09 4.72716568e-10 5.20809344e-09] [-3.05963495e-09 4.72716568e-10 5.20809344e-09] [ 3.05963495e-09 -4.72716568e-10 5.20809344e-09] [ 3.05963495e-09 4.72716568e-10 -5.20809344e-09] [-3.05963495e-09 -4.72716568e-10 -5.20809344e-09] [ 2.57790667e-09 3.10405656e-11 -4.46265252e-09] [-2.57790667e-09 -3.10405656e-11 -4.46265252e-09] [-2.57790667e-09 3.10405656e-11 4.46265252e-09] [ 2.57790667e-09 -3.10405656e-11 4.46265252e-09] [-2.57790667e-09 -3.10405656e-11 4.46265252e-09] [ 2.57790667e-09 3.10405656e-11 4.46265252e-09] [ 2.57790667e-09 -3.10405656e-11 -4.46265252e-09] [-2.57790667e-09 3.10405656e-11 -4.46265252e-09] [ 8.31100079e-10 5.76858053e-09 1.90104481e-09] [-8.31100079e-10 -5.76858053e-09 1.90104481e-09] [-8.31100079e-10 5.76858053e-09 -1.90104481e-09] [ 8.31100079e-10 -5.76858053e-09 -1.90104481e-09] [-8.31100079e-10 -5.76858053e-09 -1.90104481e-09] [ 8.31100079e-10 5.76858053e-09 -1.90104481e-09] [ 8.31100079e-10 -5.76858053e-09 1.90104481e-09] [-8.31100079e-10 5.76858053e-09 1.90104481e-09]] stress = [-5.54956564e-11 2.82347331e-11 -9.79543536e-11 0.00000000e+00 0.00000000e+00 -4.46177230e-33] energy per atom = -18.321281702372236 =============================================== ==== 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 14:01:36 -163.089097 39.982039 BFGS: 1 14:01:38 -179.302150 23.064128 BFGS: 2 14:01:39 -183.891247 20.994268 BFGS: 3 14:01:40 -187.451881 19.913564 BFGS: 4 14:01:41 -190.754434 18.488703 BFGS: 5 14:01:42 -194.141919 17.316925 BFGS: 6 14:01:43 -197.719273 16.040496 BFGS: 7 14:01:44 -201.497682 14.768910 BFGS: 8 14:01:46 -205.423384 13.420133 BFGS: 9 14:01:47 -209.479907 12.089031 BFGS: 10 14:01:48 -213.539576 10.683019 BFGS: 11 14:01:49 -217.620223 9.308410 BFGS: 12 14:01:50 -221.594613 8.796178 BFGS: 13 14:01:52 -225.480532 8.641045 BFGS: 14 14:01:53 -229.193362 8.399674 BFGS: 15 14:01:54 -232.737352 8.083449 BFGS: 16 14:01:55 -236.077236 7.698154 BFGS: 17 14:01:56 -239.202908 7.262587 BFGS: 18 14:01:58 -242.109931 6.802598 BFGS: 19 14:01:59 -244.813534 6.316142 BFGS: 20 14:02:00 -247.320467 5.827048 BFGS: 21 14:02:01 -249.654205 6.656692 BFGS: 22 14:02:01 -251.823457 7.713875 BFGS: 23 14:02:02 -253.836970 8.681150 BFGS: 24 14:02:04 -255.773476 9.549677 BFGS: 25 14:02:05 -257.716651 10.331570 BFGS: 26 14:02:07 -259.733802 11.017363 BFGS: 27 14:02:08 -262.068407 11.613080 BFGS: 28 14:02:09 -265.161452 12.116234 BFGS: 29 14:02:10 -269.581825 12.512357 BFGS: 30 14:02:11 -275.636507 12.742380 BFGS: 31 14:02:12 -282.686446 12.602601 BFGS: 32 14:02:13 -286.809156 11.503718 BFGS: 33 14:02:15 -287.834804 11.554706 BFGS: 34 14:02:16 -288.820968 11.281513 BFGS: 35 14:02:17 -289.696673 10.907902 BFGS: 36 14:02:18 -290.518592 10.461773 BFGS: 37 14:02:19 -291.310570 9.984710 BFGS: 38 14:02:20 -292.090767 9.689755 BFGS: 39 14:02:22 -292.870260 9.508891 BFGS: 40 14:02:23 -293.655489 9.312482 BFGS: 41 14:02:24 -294.449146 9.104503 BFGS: 42 14:02:25 -295.252380 8.896151 BFGS: 43 14:02:26 -296.062500 8.685114 BFGS: 44 14:02:27 -296.876355 8.475531 BFGS: 45 14:02:29 -297.690660 8.262689 BFGS: 46 14:02:30 -298.501099 8.053496 BFGS: 47 14:02:31 -299.306288 7.836402 BFGS: 48 14:02:32 -300.103310 7.627786 BFGS: 49 14:02:33 -300.892793 7.726337 BFGS: 50 14:02:34 -301.674320 7.986209 BFGS: 51 14:02:35 -302.450852 8.247484 BFGS: 52 14:02:36 -303.224935 8.514934 BFGS: 53 14:02:38 -304.001021 8.793340 BFGS: 54 14:02:39 -304.779658 9.081627 BFGS: 55 14:02:40 -305.563878 9.384231 BFGS: 56 14:02:41 -306.351817 9.696664 BFGS: 57 14:02:42 -307.301379 10.271429 BFGS: 58 14:02:43 -308.109556 11.436596 BFGS: 59 14:02:44 -309.541118 11.778762 BFGS: 60 14:02:45 -311.464050 12.020546 BFGS: 61 14:02:46 -313.954018 12.160160 BFGS: 62 14:02:48 -317.174436 12.190761 BFGS: 63 14:02:49 -321.389450 12.086846 BFGS: 64 14:02:50 -326.937980 11.822560 BFGS: 65 14:02:52 -334.228446 11.369792 BFGS: 66 14:02:53 -343.550528 10.678600 BFGS: 67 14:02:54 -352.956560 9.620953 BFGS: 68 14:02:55 -355.630446 8.973015 BFGS: 69 14:02:56 -356.675875 8.839160 BFGS: 70 14:02:58 -357.708494 8.629316 BFGS: 71 14:02:59 -358.638483 8.405213 BFGS: 72 14:03:00 -359.514496 8.170759 BFGS: 73 14:03:01 -360.337407 7.945847 BFGS: 74 14:03:03 -361.129653 7.725319 BFGS: 75 14:03:04 -361.891492 7.520178 BFGS: 76 14:03:05 -362.644197 7.312149 BFGS: 77 14:03:07 -363.384681 7.110088 BFGS: 78 14:03:08 -364.122725 6.908763 BFGS: 79 14:03:09 -364.857554 6.707093 BFGS: 80 14:03:10 -365.590444 6.704141 BFGS: 81 14:03:12 -366.325728 6.697165 BFGS: 82 14:03:13 -367.059011 6.685042 BFGS: 83 14:03:14 -367.788980 6.666664 BFGS: 84 14:03:15 -368.516410 6.728750 BFGS: 85 14:03:16 -369.232776 6.875954 BFGS: 86 14:03:18 -369.937630 6.994131 BFGS: 87 14:03:20 -370.621232 7.104849 BFGS: 88 14:03:21 -371.283312 7.164420 BFGS: 89 14:03:22 -371.913572 7.215082 BFGS: 90 14:03:23 -372.518107 7.200281 BFGS: 91 14:03:24 -373.089424 7.190476 BFGS: 92 14:03:25 -373.637776 7.119343 BFGS: 93 14:03:27 -374.158553 7.076488 BFGS: 94 14:03:28 -374.665931 6.970156 BFGS: 95 14:03:29 -375.152900 6.922254 BFGS: 96 14:03:31 -375.636698 6.787641 BFGS: 97 14:03:32 -376.102807 6.765596 BFGS: 98 14:03:34 -376.575530 6.608363 BFGS: 99 14:03:35 -377.030911 6.611387 BFGS: 100 14:03:36 -377.498279 6.458602 BFGS: 101 14:03:37 -377.951195 6.465185 BFGS: 102 14:03:39 -378.414235 6.353840 BFGS: 103 14:03:40 -378.869630 6.336846 BFGS: 104 14:03:41 -379.330790 6.267115 BFGS: 105 14:03:43 -379.789860 6.234262 BFGS: 106 14:03:44 -380.252618 6.180119 BFGS: 107 14:03:46 -380.714651 6.150331 BFGS: 108 14:03:47 -381.179345 6.107925 BFGS: 109 14:03:49 -381.644251 6.070677 BFGS: 110 14:03:51 -382.110152 6.043416 BFGS: 111 14:03:53 -382.577600 6.014823 BFGS: 112 14:03:54 -383.048699 5.971910 BFGS: 113 14:03:55 -383.519352 5.939225 BFGS: 114 14:03:57 -383.992760 5.892796 BFGS: 115 14:03:58 -384.465464 5.857443 BFGS: 116 14:03:59 -384.940861 5.806381 BFGS: 117 14:04:00 -385.414796 5.766186 BFGS: 118 14:04:02 -385.891617 5.706662 BFGS: 119 14:04:03 -386.364956 5.713527 BFGS: 120 14:04:05 -386.843363 5.887920 BFGS: 121 14:04:06 -387.317123 6.063533 BFGS: 122 14:04:07 -387.796198 6.227203 BFGS: 123 14:04:09 -388.267646 6.396525 BFGS: 124 14:04:11 -388.746480 6.552816 BFGS: 125 14:04:13 -389.214295 6.714574 BFGS: 126 14:04:14 -389.691002 6.854640 BFGS: 127 14:04:15 -390.154353 7.006935 BFGS: 128 14:04:17 -390.626113 7.132493 BFGS: 129 14:04:18 -391.083606 7.272656 BFGS: 130 14:04:20 -391.547603 7.387878 BFGS: 131 14:04:21 -391.998177 7.511027 BFGS: 132 14:04:22 -392.452340 7.611823 BFGS: 133 14:04:23 -392.893855 7.715383 BFGS: 134 14:04:25 -393.335627 7.796250 BFGS: 135 14:04:26 -393.764429 7.875355 BFGS: 136 14:04:27 -394.190767 7.931069 BFGS: 137 14:04:29 -394.603514 7.983027 BFGS: 138 14:04:30 -395.012465 8.007879 BFGS: 139 14:04:31 -395.406158 8.023233 BFGS: 140 14:04:33 -395.795122 8.002399 BFGS: 141 14:04:34 -396.167529 7.967966 BFGS: 142 14:04:36 -396.535273 7.882025 BFGS: 143 14:04:37 -396.886308 7.774910 BFGS: 144 14:04:39 -397.223959 7.592859 BFGS: 145 14:04:40 -397.524432 7.393770 BFGS: 146 14:04:41 -397.787753 7.128793 BFGS: 147 14:04:42 -398.036961 6.839672 BFGS: 148 14:04:44 -398.271155 6.488659 BFGS: 149 14:04:45 -398.508076 6.115597 BFGS: 150 14:04:46 -398.742363 5.688297 BFGS: 151 14:04:48 -398.984156 5.336669 BFGS: 152 14:04:50 -399.225690 5.279136 BFGS: 153 14:04:51 -399.472428 5.093738 BFGS: 154 14:04:52 -399.714131 4.907181 BFGS: 155 14:04:54 -399.952290 4.628589 BFGS: 156 14:04:55 -400.179460 4.330651 BFGS: 157 14:04:57 -400.393810 3.963878 BFGS: 158 14:04:59 -400.591145 3.619156 BFGS: 159 14:05:00 -400.771907 3.670965 BFGS: 160 14:05:01 -400.934374 3.672162 BFGS: 161 14:05:02 -401.092690 3.607189 BFGS: 162 14:05:04 -401.265239 3.327293 BFGS: 163 14:05:05 -401.428288 2.941336 BFGS: 164 14:05:06 -401.566537 2.574820 BFGS: 165 14:05:07 -401.694944 2.218237 BFGS: 166 14:05:09 -401.813875 1.865246 BFGS: 167 14:05:10 -401.922655 1.545749 BFGS: 168 14:05:12 -402.020332 1.282182 BFGS: 169 14:05:13 -402.107002 1.326923 BFGS: 170 14:05:14 -402.183242 1.373656 BFGS: 171 14:05:16 -402.251134 1.423362 BFGS: 172 14:05:18 -402.311029 1.444802 BFGS: 173 14:05:19 -402.366176 1.642967 BFGS: 174 14:05:20 -402.418322 1.811582 BFGS: 175 14:05:22 -402.468390 1.932985 BFGS: 176 14:05:23 -402.516931 1.989501 BFGS: 177 14:05:25 -402.563794 1.969564 BFGS: 178 14:05:26 -402.608051 1.861088 BFGS: 179 14:05:27 -402.648530 1.654436 BFGS: 180 14:05:29 -402.682705 1.313337 BFGS: 181 14:05:30 -402.705991 0.786234 BFGS: 182 14:05:31 -402.714366 0.529333 BFGS: 183 14:05:32 -402.723381 0.342276 BFGS: 184 14:05:33 -402.726673 0.319127 BFGS: 185 14:05:34 -402.733891 0.280879 BFGS: 186 14:05:36 -402.743425 0.263782 BFGS: 187 14:05:37 -402.754063 0.314698 BFGS: 188 14:05:38 -402.761613 0.310384 BFGS: 189 14:05:40 -402.765685 0.243516 BFGS: 190 14:05:42 -402.767060 0.178114 BFGS: 191 14:05:43 -402.768152 0.147000 BFGS: 192 14:05:44 -402.768766 0.139353 BFGS: 193 14:05:46 -402.769209 0.123834 BFGS: 194 14:05:47 -402.769556 0.082737 BFGS: 195 14:05:48 -402.769788 0.034798 BFGS: 196 14:05:49 -402.769867 0.015323 BFGS: 197 14:05:51 -402.769882 0.006186 BFGS: 198 14:05:52 -402.769885 0.004154 BFGS: 199 14:05:53 -402.769886 0.001437 BFGS: 200 14:05:55 -402.769887 0.000495 BFGS: 201 14:05:56 -402.769887 0.000111 BFGS: 202 14:05:58 -402.769887 0.000065 BFGS: 203 14:05:59 -402.769887 0.000037 BFGS: 204 14:06:00 -402.769887 0.000022 BFGS: 205 14:06:01 -402.769887 0.000009 BFGS: 206 14:06:03 -402.769887 0.000002 BFGS: 207 14:06:04 -402.769887 0.000000 BFGS: 208 14:06:05 -402.769887 0.000000 BFGS: 209 14:06:07 -402.769887 0.000000 BFGS: 210 14:06:08 -402.769887 0.000000 Minimization converged after 210 steps. Maximum force component: 8.485597275217265e-09 eV/Angstrom Maximum stress component: 3.9240708627342163e-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([[4.837868818842117, 1.0396584366748578e-34, 0.0], [-2.5437399006353437e-34, 7.430690099079466, 0.0], [0.0, 0.0, 5.311681079681022]]) forces = [[ 7.11736277e-09 7.85251228e-10 -3.95904208e-09] [-7.11736277e-09 -7.85251228e-10 -3.95904208e-09] [-7.11736277e-09 7.85251228e-10 3.95904208e-09] [ 7.11736277e-09 -7.85251228e-10 3.95904208e-09] [-7.11736277e-09 -7.85251228e-10 3.95904208e-09] [ 7.11736277e-09 7.85251228e-10 3.95904208e-09] [ 7.11736277e-09 -7.85251228e-10 -3.95904208e-09] [-7.11736277e-09 7.85251228e-10 -3.95904208e-09] [-3.17693305e-10 -4.22166201e-09 -8.48559728e-09] [ 3.17693305e-10 4.22166201e-09 -8.48559728e-09] [ 3.17693305e-10 -4.22166201e-09 8.48559728e-09] [-3.17693305e-10 4.22166201e-09 8.48559728e-09] [ 3.17693305e-10 4.22166201e-09 8.48559728e-09] [-3.17693305e-10 -4.22166201e-09 8.48559728e-09] [-3.17693305e-10 4.22166201e-09 -8.48559728e-09] [ 3.17693305e-10 -4.22166201e-09 -8.48559728e-09] [ 6.44345005e-09 1.32716317e-09 -4.07949867e-09] [-6.44345005e-09 -1.32716317e-09 -4.07949867e-09] [-6.44345005e-09 1.32716317e-09 4.07949867e-09] [ 6.44345005e-09 -1.32716317e-09 4.07949867e-09] [-6.44345005e-09 -1.32716317e-09 4.07949867e-09] [ 6.44345005e-09 1.32716317e-09 4.07949867e-09] [ 6.44345005e-09 -1.32716317e-09 -4.07949867e-09] [-6.44345005e-09 1.32716317e-09 -4.07949867e-09]] stress = [ 1.69939503e-10 1.35328108e-10 -3.92407086e-10 0.00000000e+00 0.00000000e+00 -5.11151152e-45] energy per atom = -16.782078610633025 =============================================== 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