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 15:48:21 -52.061447 43.6466 BFGS: 1 15:48:21 -66.328533 41.0080 BFGS: 2 15:48:23 -74.005245 38.4413 BFGS: 3 15:48:23 -80.587600 37.0443 BFGS: 4 15:48:23 -86.238135 35.5007 BFGS: 5 15:48:24 -91.737083 33.2617 BFGS: 6 15:48:24 -97.949825 31.6643 BFGS: 7 15:48:25 -104.455858 29.8147 BFGS: 8 15:48:26 -111.224720 27.8178 BFGS: 9 15:48:26 -118.307662 25.7134 BFGS: 10 15:48:27 -125.557984 23.5174 BFGS: 11 15:48:28 -132.916520 21.2465 BFGS: 12 15:48:29 -140.320431 18.9117 BFGS: 13 15:48:30 -147.706748 16.5444 BFGS: 14 15:48:31 -154.985618 14.1630 BFGS: 15 15:48:32 -162.055967 11.7978 BFGS: 16 15:48:32 -168.835442 9.4660 BFGS: 17 15:48:33 -175.243000 8.2329 BFGS: 18 15:48:34 -180.882487 7.7406 BFGS: 19 15:48:35 -185.682966 7.1915 BFGS: 20 15:48:35 -189.772016 6.6187 BFGS: 21 15:48:36 -193.263115 6.0486 BFGS: 22 15:48:37 -196.255314 5.5072 BFGS: 23 15:48:37 -198.834902 5.0067 BFGS: 24 15:48:38 -201.079173 4.5662 BFGS: 25 15:48:39 -203.057348 5.2829 BFGS: 26 15:48:41 -204.836979 6.1846 BFGS: 27 15:48:41 -206.485627 6.9980 BFGS: 28 15:48:42 -208.072017 7.7376 BFGS: 29 15:48:43 -209.664526 8.4257 BFGS: 30 15:48:43 -211.269491 9.0726 BFGS: 31 15:48:44 -212.928797 9.6971 BFGS: 32 15:48:44 -214.684219 10.3062 BFGS: 33 15:48:45 -216.577451 10.9152 BFGS: 34 15:48:46 -218.660042 11.5356 BFGS: 35 15:48:46 -221.003953 12.1648 BFGS: 36 15:48:47 -223.717803 12.7728 BFGS: 37 15:48:48 -226.883950 13.2705 BFGS: 38 15:48:48 -230.252448 13.3920 BFGS: 39 15:48:49 -232.711768 12.6970 BFGS: 40 15:48:50 -232.939677 10.8539 BFGS: 41 15:48:51 -233.875854 11.9067 BFGS: 42 15:48:51 -234.591623 11.9767 BFGS: 43 15:48:52 -235.310832 12.0098 BFGS: 44 15:48:52 -236.040576 12.0311 BFGS: 45 15:48:53 -236.781595 12.0410 BFGS: 46 15:48:53 -237.530095 12.0440 BFGS: 47 15:48:54 -238.284023 12.0360 BFGS: 48 15:48:55 -239.042332 12.0167 BFGS: 49 15:48:56 -239.804223 11.9842 BFGS: 50 15:48:57 -240.568115 11.9435 BFGS: 51 15:48:58 -241.332953 11.8872 BFGS: 52 15:48:58 -242.097879 11.8180 BFGS: 53 15:48:59 -242.862155 11.7369 BFGS: 54 15:48:59 -243.625408 11.6755 BFGS: 55 15:49:00 -244.387460 11.7175 BFGS: 56 15:49:01 -245.148520 11.7515 BFGS: 57 15:49:01 -245.907672 11.7789 BFGS: 58 15:49:02 -246.664332 11.7967 BFGS: 59 15:49:03 -247.418456 11.8088 BFGS: 60 15:49:04 -248.170254 11.8161 BFGS: 61 15:49:04 -248.920388 11.8198 BFGS: 62 15:49:05 -249.668884 11.8212 BFGS: 63 15:49:06 -250.415787 11.9935 BFGS: 64 15:49:06 -251.163263 12.1959 BFGS: 65 15:49:07 -251.912351 12.3548 BFGS: 66 15:49:08 -252.665300 12.4700 BFGS: 67 15:49:09 -253.424823 12.5427 BFGS: 68 15:49:10 -254.194178 12.5756 BFGS: 69 15:49:12 -254.976497 12.5701 BFGS: 70 15:49:13 -255.774480 12.5311 BFGS: 71 15:49:14 -256.592202 12.4617 BFGS: 72 15:49:16 -257.432803 12.3678 BFGS: 73 15:49:17 -258.296877 12.2511 BFGS: 74 15:49:18 -259.187444 12.1769 BFGS: 75 15:49:19 -260.104143 12.2685 BFGS: 76 15:49:21 -261.046480 12.3679 BFGS: 77 15:49:21 -262.009647 12.4733 BFGS: 78 15:49:22 -262.991677 12.5894 BFGS: 79 15:49:22 -263.987181 12.7062 BFGS: 80 15:49:22 -264.988630 12.8208 BFGS: 81 15:49:23 -265.993991 12.9341 BFGS: 82 15:49:24 -267.001927 13.0444 BFGS: 83 15:49:25 -268.011273 13.1518 BFGS: 84 15:49:25 -269.020419 13.2502 BFGS: 85 15:49:25 -270.027814 13.3389 BFGS: 86 15:49:26 -271.031303 13.4184 BFGS: 87 15:49:27 -272.028521 13.4790 BFGS: 88 15:49:27 -273.016092 13.5210 BFGS: 89 15:49:28 -273.990820 13.5414 BFGS: 90 15:49:29 -274.949758 13.5374 BFGS: 91 15:49:30 -275.889999 13.5092 BFGS: 92 15:49:30 -276.810882 13.4583 BFGS: 93 15:49:31 -277.712581 13.3828 BFGS: 94 15:49:32 -278.597220 13.2969 BFGS: 95 15:49:32 -279.467262 13.1879 BFGS: 96 15:49:32 -280.328211 13.0695 BFGS: 97 15:49:33 -281.184461 12.9718 BFGS: 98 15:49:33 -282.039788 13.0964 BFGS: 99 15:49:33 -282.896892 13.1749 BFGS: 100 15:49:34 -283.757429 13.2146 BFGS: 101 15:49:34 -284.621284 13.2232 BFGS: 102 15:49:34 -285.487207 13.2044 BFGS: 103 15:49:34 -286.352821 13.1651 BFGS: 104 15:49:34 -287.217592 13.1093 BFGS: 105 15:49:34 -288.078656 13.0418 BFGS: 106 15:49:35 -288.932889 12.9664 BFGS: 107 15:49:36 -289.777092 12.8867 BFGS: 108 15:49:36 -290.608430 12.8056 BFGS: 109 15:49:37 -291.423223 12.7265 BFGS: 110 15:49:37 -292.219738 12.6486 BFGS: 111 15:49:37 -292.997211 12.5754 BFGS: 112 15:49:38 -293.753706 12.5084 BFGS: 113 15:49:38 -294.489338 12.4445 BFGS: 114 15:49:38 -295.204087 12.3880 BFGS: 115 15:49:39 -295.899419 12.3368 BFGS: 116 15:49:39 -296.575918 12.2904 BFGS: 117 15:49:40 -297.235423 12.2476 BFGS: 118 15:49:40 -297.878531 12.2099 BFGS: 119 15:49:41 -298.507588 12.1744 BFGS: 120 15:49:41 -299.123863 12.1413 BFGS: 121 15:49:42 -299.728384 12.1116 BFGS: 122 15:49:43 -300.322590 12.0828 BFGS: 123 15:49:44 -300.907521 12.0545 BFGS: 124 15:49:44 -301.484500 12.0262 BFGS: 125 15:49:45 -302.054155 11.9978 BFGS: 126 15:49:45 -302.617119 11.9714 BFGS: 127 15:49:45 -303.174201 11.9453 BFGS: 128 15:49:45 -303.725979 11.9191 BFGS: 129 15:49:46 -304.272961 11.8945 BFGS: 130 15:49:46 -304.815473 11.8671 BFGS: 131 15:49:46 -305.353687 11.8414 BFGS: 132 15:49:46 -305.888265 11.8149 BFGS: 133 15:49:47 -306.419379 11.7898 BFGS: 134 15:49:48 -306.947668 11.7649 BFGS: 135 15:49:48 -307.473548 11.7385 BFGS: 136 15:49:49 -307.996781 11.7143 BFGS: 137 15:49:49 -308.518247 11.6890 BFGS: 138 15:49:49 -309.038001 11.6661 BFGS: 139 15:49:50 -309.556332 11.6427 BFGS: 140 15:49:51 -310.073565 11.6195 BFGS: 141 15:49:51 -310.589828 11.5963 BFGS: 142 15:49:52 -311.105239 11.5732 BFGS: 143 15:49:52 -311.619923 11.5507 BFGS: 144 15:49:53 -312.133846 11.5274 BFGS: 145 15:49:53 -312.647224 11.5048 BFGS: 146 15:49:54 -313.160294 11.4807 BFGS: 147 15:49:54 -313.672825 11.4561 BFGS: 148 15:49:54 -314.184960 11.4319 BFGS: 149 15:49:54 -314.696220 11.4057 BFGS: 150 15:49:54 -315.206806 11.3786 BFGS: 151 15:49:55 -315.717025 11.3518 BFGS: 152 15:49:55 -316.226222 11.3219 BFGS: 153 15:49:55 -316.734885 11.2910 BFGS: 154 15:49:55 -317.243210 11.2580 BFGS: 155 15:49:56 -317.749804 11.2231 BFGS: 156 15:49:56 -318.255473 11.1852 BFGS: 157 15:49:57 -318.760116 11.1446 BFGS: 158 15:49:57 -319.263553 11.1009 BFGS: 159 15:49:58 -319.765586 11.0540 BFGS: 160 15:49:58 -320.265997 11.0033 BFGS: 161 15:49:59 -320.764648 10.9487 BFGS: 162 15:49:59 -321.261047 10.8903 BFGS: 163 15:50:00 -321.755020 10.8266 BFGS: 164 15:50:00 -322.246518 10.7588 BFGS: 165 15:50:00 -322.734889 10.6850 BFGS: 166 15:50:01 -323.219841 10.6043 BFGS: 167 15:50:01 -323.701187 10.5170 BFGS: 168 15:50:02 -324.178434 10.4221 BFGS: 169 15:50:02 -324.650982 10.3211 BFGS: 170 15:50:02 -325.118573 10.2116 BFGS: 171 15:50:03 -325.580630 10.0933 BFGS: 172 15:50:04 -326.036677 9.9651 BFGS: 173 15:50:04 -326.486006 9.8277 BFGS: 174 15:50:04 -326.928304 9.6786 BFGS: 175 15:50:05 -327.362793 9.5194 BFGS: 176 15:50:06 -327.789011 9.3480 BFGS: 177 15:50:06 -328.206792 9.1939 BFGS: 178 15:50:07 -328.614460 9.1593 BFGS: 179 15:50:07 -329.011727 9.1232 BFGS: 180 15:50:08 -329.398669 9.0867 BFGS: 181 15:50:08 -329.774775 9.0501 BFGS: 182 15:50:08 -330.139822 9.0125 BFGS: 183 15:50:09 -330.494073 8.9741 BFGS: 184 15:50:09 -330.836657 8.9367 BFGS: 185 15:50:09 -331.169546 8.8999 BFGS: 186 15:50:10 -331.494065 8.8698 BFGS: 187 15:50:10 -331.813218 8.8333 BFGS: 188 15:50:10 -332.134404 8.8028 BFGS: 189 15:50:10 -332.468448 8.7679 BFGS: 190 15:50:11 -332.840774 9.1443 BFGS: 191 15:50:11 -333.264212 9.5259 BFGS: 192 15:50:12 -333.603335 9.6701 BFGS: 193 15:50:12 -333.923682 9.6705 BFGS: 194 15:50:12 -334.240577 9.5952 BFGS: 195 15:50:12 -334.557001 9.4855 BFGS: 196 15:50:12 -334.873326 9.3586 BFGS: 197 15:50:13 -335.189469 9.2263 BFGS: 198 15:50:13 -335.505429 9.0927 BFGS: 199 15:50:14 -335.821282 8.9609 BFGS: 200 15:50:14 -336.137336 8.8315 BFGS: 201 15:50:15 -336.453448 8.7054 BFGS: 202 15:50:15 -336.769901 8.5837 BFGS: 203 15:50:16 -337.086910 8.4633 BFGS: 204 15:50:17 -337.404594 8.3490 BFGS: 205 15:50:17 -337.722828 8.2364 BFGS: 206 15:50:18 -338.041904 8.1266 BFGS: 207 15:50:19 -338.361866 8.0200 BFGS: 208 15:50:19 -338.682766 7.9164 BFGS: 209 15:50:20 -339.004637 7.8159 BFGS: 210 15:50:20 -339.327595 7.7186 BFGS: 211 15:50:21 -339.651550 7.6245 BFGS: 212 15:50:22 -339.976435 7.5332 BFGS: 213 15:50:22 -340.302411 7.4457 BFGS: 214 15:50:23 -340.629345 7.3603 BFGS: 215 15:50:23 -340.957097 7.2784 BFGS: 216 15:50:24 -341.285913 7.1996 BFGS: 217 15:50:25 -341.615722 7.1243 BFGS: 218 15:50:25 -341.946144 7.0513 BFGS: 219 15:50:26 -342.277546 6.9807 BFGS: 220 15:50:26 -342.609609 6.9132 BFGS: 221 15:50:27 -342.942682 6.8480 BFGS: 222 15:50:28 -343.276483 6.7856 BFGS: 223 15:50:28 -343.611088 6.7351 BFGS: 224 15:50:28 -343.946249 6.6787 BFGS: 225 15:50:29 -344.282249 6.6236 BFGS: 226 15:50:29 -344.618821 6.5715 BFGS: 227 15:50:30 -344.955993 6.5214 BFGS: 228 15:50:30 -345.294023 6.4755 BFGS: 229 15:50:30 -345.632538 6.4305 BFGS: 230 15:50:31 -345.971607 6.3868 BFGS: 231 15:50:31 -346.311044 6.3457 BFGS: 232 15:50:31 -346.650969 6.3076 BFGS: 233 15:50:32 -346.991016 6.2715 BFGS: 234 15:50:32 -347.331557 6.2372 BFGS: 235 15:50:33 -347.672513 6.2048 BFGS: 236 15:50:33 -348.013902 6.1743 BFGS: 237 15:50:33 -348.355741 6.1455 BFGS: 238 15:50:33 -348.698232 6.1183 BFGS: 239 15:50:34 -349.041381 6.0917 BFGS: 240 15:50:34 -349.384826 6.0669 BFGS: 241 15:50:34 -349.728639 6.0436 BFGS: 242 15:50:34 -350.072930 6.0217 BFGS: 243 15:50:35 -350.417471 6.0013 BFGS: 244 15:50:35 -350.762536 5.9818 BFGS: 245 15:50:36 -351.108177 6.0091 BFGS: 246 15:50:36 -351.453889 6.0653 BFGS: 247 15:50:36 -351.799825 6.1153 BFGS: 248 15:50:37 -352.146461 6.2127 BFGS: 249 15:50:37 -352.493938 6.3705 BFGS: 250 15:50:38 -352.842428 6.5315 BFGS: 251 15:50:38 -353.192020 6.6809 BFGS: 252 15:50:38 -353.541881 6.8358 BFGS: 253 15:50:39 -353.892277 6.9898 BFGS: 254 15:50:39 -354.243120 7.1401 BFGS: 255 15:50:40 -354.594948 7.2879 BFGS: 256 15:50:40 -354.947262 7.4320 BFGS: 257 15:50:40 -355.300448 7.5730 BFGS: 258 15:50:41 -355.654501 7.7106 BFGS: 259 15:50:41 -356.009503 7.8388 BFGS: 260 15:50:41 -356.365878 7.9699 BFGS: 261 15:50:41 -356.723104 8.0938 BFGS: 262 15:50:42 -357.081051 8.2163 BFGS: 263 15:50:42 -357.439809 8.3341 BFGS: 264 15:50:42 -357.799437 8.4481 BFGS: 265 15:50:42 -358.160113 8.5540 BFGS: 266 15:50:43 -358.521800 8.6570 BFGS: 267 15:50:43 -358.883962 8.7553 BFGS: 268 15:50:44 -359.246957 8.8471 BFGS: 269 15:50:44 -359.610435 8.9331 BFGS: 270 15:50:45 -359.974474 9.0131 BFGS: 271 15:50:45 -360.339215 9.0868 BFGS: 272 15:50:46 -360.704575 9.1542 BFGS: 273 15:50:46 -361.070475 9.2148 BFGS: 274 15:50:46 -361.437022 9.2687 BFGS: 275 15:50:47 -361.803832 9.3152 BFGS: 276 15:50:47 -362.170899 9.3540 BFGS: 277 15:50:47 -362.538193 9.3853 BFGS: 278 15:50:48 -362.905308 9.4082 BFGS: 279 15:50:48 -363.272475 9.4235 BFGS: 280 15:50:49 -363.638984 9.4288 BFGS: 281 15:50:49 -364.005044 9.4248 BFGS: 282 15:50:50 -364.370453 9.4113 BFGS: 283 15:50:50 -364.734868 9.3873 BFGS: 284 15:50:51 -365.098316 9.3544 BFGS: 285 15:50:51 -365.460223 9.3129 BFGS: 286 15:50:52 -365.821294 9.2541 BFGS: 287 15:50:53 -366.180263 9.1816 BFGS: 288 15:50:54 -366.536786 9.0941 BFGS: 289 15:50:54 -366.890499 8.9899 BFGS: 290 15:50:55 -367.241029 8.8668 BFGS: 291 15:50:56 -367.588062 8.7229 BFGS: 292 15:50:57 -367.930214 8.5524 BFGS: 293 15:50:57 -368.268066 8.3528 BFGS: 294 15:50:58 -368.590548 8.1183 BFGS: 295 15:50:59 -368.878624 7.8629 BFGS: 296 15:51:00 -369.136732 7.5857 BFGS: 297 15:51:00 -369.369116 7.2838 BFGS: 298 15:51:00 -369.582785 6.9546 BFGS: 299 15:51:01 -369.786012 6.5931 BFGS: 300 15:51:02 -369.989752 6.1859 BFGS: 301 15:51:03 -370.208185 5.8604 BFGS: 302 15:51:03 -370.459924 6.1268 BFGS: 303 15:51:04 -370.692575 6.2808 BFGS: 304 15:51:04 -370.907414 6.3215 BFGS: 305 15:51:04 -371.109693 6.2787 BFGS: 306 15:51:05 -371.308611 6.1765 BFGS: 307 15:51:05 -371.508417 6.0294 BFGS: 308 15:51:06 -371.711495 5.8478 BFGS: 309 15:51:06 -371.918741 5.6348 BFGS: 310 15:51:06 -372.131162 5.3944 BFGS: 311 15:51:07 -372.350903 5.1174 BFGS: 312 15:51:07 -372.572103 4.8144 BFGS: 313 15:51:08 -372.791292 4.4893 BFGS: 314 15:51:09 -373.009643 4.1401 BFGS: 315 15:51:09 -373.228914 3.7640 BFGS: 316 15:51:10 -373.452480 3.5019 BFGS: 317 15:51:10 -373.687699 3.3308 BFGS: 318 15:51:11 -373.952426 3.0559 BFGS: 319 15:51:11 -374.239411 3.0004 BFGS: 320 15:51:11 -374.399866 3.0458 BFGS: 321 15:51:12 -374.544220 3.1226 BFGS: 322 15:51:12 -374.684024 3.2151 BFGS: 323 15:51:13 -374.821818 3.3169 BFGS: 324 15:51:13 -374.958568 3.4221 BFGS: 325 15:51:14 -375.094710 3.5267 BFGS: 326 15:51:14 -375.230491 3.6277 BFGS: 327 15:51:14 -375.366334 3.7238 BFGS: 328 15:51:14 -375.502183 3.8119 BFGS: 329 15:51:14 -375.638031 3.8915 BFGS: 330 15:51:15 -375.774192 3.9620 BFGS: 331 15:51:15 -375.910729 4.0227 BFGS: 332 15:51:15 -376.047781 4.0743 BFGS: 333 15:51:15 -376.185385 4.1146 BFGS: 334 15:51:15 -376.323225 4.1443 BFGS: 335 15:51:15 -376.461506 4.1630 BFGS: 336 15:51:17 -376.600336 4.1705 BFGS: 337 15:51:17 -376.739048 4.1682 BFGS: 338 15:51:18 -376.878017 4.1543 BFGS: 339 15:51:18 -377.017387 4.1291 BFGS: 340 15:51:18 -377.156566 4.0928 BFGS: 341 15:51:19 -377.295817 4.0452 BFGS: 342 15:51:20 -377.434898 3.9866 BFGS: 343 15:51:20 -377.573728 3.9175 BFGS: 344 15:51:21 -377.712138 3.8384 BFGS: 345 15:51:21 -377.850105 3.7504 BFGS: 346 15:51:22 -377.986979 3.6556 BFGS: 347 15:51:22 -378.122907 3.5547 BFGS: 348 15:51:23 -378.257423 3.4518 BFGS: 349 15:51:23 -378.390392 3.3492 BFGS: 350 15:51:24 -378.521682 3.2510 BFGS: 351 15:51:25 -378.650556 3.1631 BFGS: 352 15:51:25 -378.777040 3.0899 BFGS: 353 15:51:25 -378.900759 3.0372 BFGS: 354 15:51:26 -379.021293 3.0095 BFGS: 355 15:51:26 -379.138005 3.0088 BFGS: 356 15:51:26 -379.250238 3.0347 BFGS: 357 15:51:26 -379.357335 3.0809 BFGS: 358 15:51:26 -379.458412 3.1360 BFGS: 359 15:51:26 -379.554138 3.1906 BFGS: 360 15:51:27 -379.644564 3.2370 BFGS: 361 15:51:27 -379.729504 3.2710 BFGS: 362 15:51:27 -379.811032 3.2932 BFGS: 363 15:51:27 -379.887096 3.3003 BFGS: 364 15:51:27 -379.960187 3.2941 BFGS: 365 15:51:27 -380.030833 3.2765 BFGS: 366 15:51:27 -380.099774 3.2482 BFGS: 367 15:51:28 -380.167385 3.2080 BFGS: 368 15:51:28 -380.233758 3.1593 BFGS: 369 15:51:28 -380.299343 3.0996 BFGS: 370 15:51:28 -380.365035 3.0307 BFGS: 371 15:51:29 -380.427787 2.9565 BFGS: 372 15:51:29 -380.490413 2.8656 BFGS: 373 15:51:29 -380.552695 2.7566 BFGS: 374 15:51:29 -380.615688 2.6226 BFGS: 375 15:51:29 -380.680813 2.4551 BFGS: 376 15:51:29 -380.750236 2.2390 BFGS: 377 15:51:29 -380.829412 1.9466 BFGS: 378 15:51:30 -380.903375 1.6759 BFGS: 379 15:51:30 -380.964097 1.6454 BFGS: 380 15:51:30 -380.998822 1.5027 BFGS: 381 15:51:30 -381.022734 1.3209 BFGS: 382 15:51:30 -381.041789 1.1754 BFGS: 383 15:51:30 -381.059660 1.2696 BFGS: 384 15:51:31 -381.091543 1.3619 BFGS: 385 15:51:31 -381.144159 1.4214 BFGS: 386 15:51:31 -381.252061 2.0353 BFGS: 387 15:51:32 -381.346250 2.3931 BFGS: 388 15:51:32 -381.431609 2.5368 BFGS: 389 15:51:32 -381.514506 2.5637 BFGS: 390 15:51:33 -381.593770 2.5147 BFGS: 391 15:51:33 -381.668114 2.4168 BFGS: 392 15:51:33 -381.737362 2.2673 BFGS: 393 15:51:34 -381.800385 2.0801 BFGS: 394 15:51:34 -381.856664 1.8502 BFGS: 395 15:51:35 -381.905690 1.5669 BFGS: 396 15:51:35 -381.945559 1.2269 BFGS: 397 15:51:35 -381.974878 0.8074 BFGS: 398 15:51:36 -381.988382 0.4573 BFGS: 399 15:51:36 -381.993194 0.4029 BFGS: 400 15:51:37 -382.003567 0.3664 BFGS: 401 15:51:37 -382.007884 0.3587 BFGS: 402 15:51:37 -382.012772 0.3135 BFGS: 403 15:51:38 -382.017749 0.3689 BFGS: 404 15:51:38 -382.026403 0.3600 BFGS: 405 15:51:38 -382.033496 0.2954 BFGS: 406 15:51:38 -382.036085 0.2289 BFGS: 407 15:51:38 -382.036917 0.2189 BFGS: 408 15:51:39 -382.037404 0.2297 BFGS: 409 15:51:39 -382.038149 0.2452 BFGS: 410 15:51:40 -382.038987 0.2414 BFGS: 411 15:51:40 -382.039694 0.2055 BFGS: 412 15:51:41 -382.040016 0.1616 BFGS: 413 15:51:41 -382.040116 0.1406 BFGS: 414 15:51:42 -382.040155 0.1342 BFGS: 415 15:51:43 -382.040173 0.1326 BFGS: 416 15:51:43 -382.040180 0.1327 BFGS: 417 15:51:44 -382.040184 0.1333 BFGS: 418 15:51:44 -382.040184 0.1333 BFGS: 419 15:51:45 -382.040188 0.1333 BFGS: 420 15:51:45 -382.040195 0.1331 BFGS: 421 15:51:46 -382.040215 0.1328 BFGS: 422 15:51:46 -382.040264 0.1441 BFGS: 423 15:51:47 -382.040397 0.1667 BFGS: 424 15:51:47 -382.040740 0.2063 BFGS: 425 15:51:47 -382.041703 0.2773 BFGS: 426 15:51:48 -382.044204 0.4292 BFGS: 427 15:51:48 -382.048590 0.5423 BFGS: 428 15:51:48 -382.056524 0.6671 BFGS: 429 15:51:49 -382.066685 0.7816 BFGS: 430 15:51:50 -382.079962 0.8815 BFGS: 431 15:51:50 -382.096723 0.9536 BFGS: 432 15:51:50 -382.116514 0.9893 BFGS: 433 15:51:51 -382.139399 0.9832 BFGS: 434 15:51:51 -382.165700 0.9132 BFGS: 435 15:51:52 -382.187542 0.8343 BFGS: 436 15:51:52 -382.215216 0.6000 BFGS: 437 15:51:53 -382.233234 0.4237 BFGS: 438 15:51:53 -382.248961 0.2404 BFGS: 439 15:51:53 -382.261002 0.2065 BFGS: 440 15:51:53 -382.281602 0.4259 BFGS: 441 15:51:53 -382.313719 0.6355 BFGS: 442 15:51:53 -382.385470 0.4970 BFGS: 443 15:51:53 -382.510015 0.3812 BFGS: 444 15:51:54 -382.724781 0.5841 BFGS: 445 15:51:54 -383.092886 0.9681 BFGS: 446 15:51:55 -383.702943 1.3825 BFGS: 447 15:51:55 -384.597182 1.2156 BFGS: 448 15:51:55 -385.210932 1.3049 BFGS: 449 15:51:56 -385.410880 1.3738 BFGS: 450 15:51:57 -385.594473 1.3520 BFGS: 451 15:51:57 -385.804872 1.0877 BFGS: 452 15:51:57 -385.981726 1.0909 BFGS: 453 15:51:58 -386.189240 0.6287 BFGS: 454 15:51:59 -386.322016 0.5091 BFGS: 455 15:51:59 -386.457912 0.4657 BFGS: 456 15:52:00 -386.550252 0.5374 BFGS: 457 15:52:00 -386.636463 0.8380 BFGS: 458 15:52:01 -386.718467 1.1971 BFGS: 459 15:52:01 -386.791967 1.6854 BFGS: 460 15:52:01 -386.887873 2.0477 BFGS: 461 15:52:01 -387.008054 1.9348 BFGS: 462 15:52:02 -387.134336 1.7387 BFGS: 463 15:52:02 -387.239591 1.6792 BFGS: 464 15:52:03 -387.354511 1.6408 BFGS: 465 15:52:03 -387.459914 1.5861 BFGS: 466 15:52:04 -387.564694 1.5838 BFGS: 467 15:52:04 -387.668629 1.4773 BFGS: 468 15:52:05 -387.766964 1.4790 BFGS: 469 15:52:05 -387.865390 1.3926 BFGS: 470 15:52:05 -387.959211 1.3613 BFGS: 471 15:52:06 -388.052076 1.2975 BFGS: 472 15:52:06 -388.141411 1.2668 BFGS: 473 15:52:07 -388.229698 1.2290 BFGS: 474 15:52:07 -388.314040 1.2353 BFGS: 475 15:52:08 -388.396744 1.2170 BFGS: 476 15:52:08 -388.476560 1.2586 BFGS: 477 15:52:08 -388.555617 1.2790 BFGS: 478 15:52:09 -388.631908 1.3849 BFGS: 479 15:52:09 -388.710130 1.4631 BFGS: 480 15:52:10 -388.786386 1.5970 BFGS: 481 15:52:10 -388.858202 1.8728 BFGS: 482 15:52:11 -388.942053 1.4670 BFGS: 483 15:52:11 -389.060178 1.5408 BFGS: 484 15:52:12 -389.151571 1.5624 BFGS: 485 15:52:12 -389.676750 1.4815 BFGS: 486 15:52:12 -390.198048 3.3209 BFGS: 487 15:52:13 -390.712383 5.2375 BFGS: 488 15:52:13 -391.207196 7.0031 BFGS: 489 15:52:13 -391.625917 8.3467 BFGS: 490 15:52:13 -391.892806 9.0105 BFGS: 491 15:52:14 -392.069395 9.1243 BFGS: 492 15:52:14 -392.263459 9.0089 BFGS: 493 15:52:14 -392.500076 8.7727 BFGS: 494 15:52:15 -392.797882 8.6071 BFGS: 495 15:52:15 -393.071969 8.3465 BFGS: 496 15:52:16 -393.421581 8.2020 BFGS: 497 15:52:16 -393.799939 8.0887 BFGS: 498 15:52:17 -394.229374 7.9647 BFGS: 499 15:52:17 -394.697437 7.9269 BFGS: 500 15:52:18 -395.195033 7.8114 BFGS: 501 15:52:18 -395.718384 7.8176 BFGS: 502 15:52:18 -396.243128 7.6814 BFGS: 503 15:52:18 -396.768673 7.6624 BFGS: 504 15:52:18 -397.265662 7.5389 BFGS: 505 15:52:19 -397.759026 7.4674 BFGS: 506 15:52:19 -398.231816 7.3301 BFGS: 507 15:52:19 -398.696934 7.2121 BFGS: 508 15:52:20 -399.147804 7.0390 BFGS: 509 15:52:20 -399.587597 6.8749 BFGS: 510 15:52:20 -400.015533 6.6591 BFGS: 511 15:52:21 -400.437311 6.4492 BFGS: 512 15:52:22 -400.845879 6.1822 BFGS: 513 15:52:23 -401.248418 5.9334 BFGS: 514 15:52:23 -401.637621 5.6195 BFGS: 515 15:52:23 -402.022811 5.3418 BFGS: 516 15:52:24 -402.394572 4.9837 BFGS: 517 15:52:24 -402.762644 4.8719 BFGS: 518 15:52:25 -403.116303 4.7737 BFGS: 519 15:52:25 -403.465936 4.6588 BFGS: 520 15:52:25 -403.802661 4.5533 BFGS: 521 15:52:26 -404.134347 4.4345 BFGS: 522 15:52:26 -404.454955 4.3252 BFGS: 523 15:52:26 -404.770559 4.2084 BFGS: 524 15:52:27 -405.075588 4.1014 BFGS: 525 15:52:27 -405.374815 4.0613 BFGS: 526 15:52:28 -405.666559 4.1120 BFGS: 527 15:52:28 -405.954824 4.1176 BFGS: 528 15:52:29 -406.234141 4.1708 BFGS: 529 15:52:29 -406.510149 4.1821 BFGS: 530 15:52:30 -406.780629 4.2299 BFGS: 531 15:52:30 -407.048165 4.4161 BFGS: 532 15:52:31 -407.309442 4.7994 BFGS: 533 15:52:31 -407.569994 5.2009 BFGS: 534 15:52:31 -407.826411 5.5953 BFGS: 535 15:52:32 -408.080197 5.9961 BFGS: 536 15:52:32 -408.330968 6.3886 BFGS: 537 15:52:32 -408.577728 6.7763 BFGS: 538 15:52:33 -408.822521 7.1548 BFGS: 539 15:52:33 -409.064335 7.5178 BFGS: 540 15:52:33 -409.303562 7.8718 BFGS: 541 15:52:34 -409.538414 8.2023 BFGS: 542 15:52:34 -409.771987 8.5241 BFGS: 543 15:52:35 -410.005311 8.8387 BFGS: 544 15:52:36 -410.235116 9.1272 BFGS: 545 15:52:36 -410.462831 9.4051 BFGS: 546 15:52:36 -410.688997 9.6605 BFGS: 547 15:52:37 -410.912457 9.9060 BFGS: 548 15:52:37 -411.133714 10.1289 BFGS: 549 15:52:38 -411.352026 10.3406 BFGS: 550 15:52:39 -411.568004 10.5313 BFGS: 551 15:52:39 -411.782139 10.7072 BFGS: 552 15:52:40 -411.994107 10.8658 BFGS: 553 15:52:40 -412.204520 11.0153 BFGS: 554 15:52:41 -412.412071 11.1505 BFGS: 555 15:52:41 -412.617634 11.2745 BFGS: 556 15:52:42 -412.820202 11.3902 BFGS: 557 15:52:42 -413.020174 11.4945 BFGS: 558 15:52:43 -413.217512 11.5926 BFGS: 559 15:52:43 -413.412382 11.6679 BFGS: 560 15:52:44 -413.603149 11.7696 BFGS: 561 15:52:45 -413.791847 11.8200 BFGS: 562 15:52:45 -413.978080 11.9200 BFGS: 563 15:52:46 -414.161138 11.9332 BFGS: 564 15:52:46 -414.341546 12.0528 BFGS: 565 15:52:46 -414.518628 12.0452 BFGS: 566 15:52:47 -414.694091 12.1495 BFGS: 567 15:52:47 -414.866949 12.1309 BFGS: 568 15:52:48 -415.036896 12.2199 BFGS: 569 15:52:48 -415.204458 12.2131 BFGS: 570 15:52:49 -415.370251 12.2891 BFGS: 571 15:52:49 -415.533178 12.2785 BFGS: 572 15:52:49 -415.694636 12.3627 BFGS: 573 15:52:49 -415.854362 12.3357 BFGS: 574 15:52:50 -416.012316 12.4127 BFGS: 575 15:52:50 -416.167996 12.4223 BFGS: 576 15:52:51 -416.323167 12.4847 BFGS: 577 15:52:51 -416.477396 12.4852 BFGS: 578 15:52:52 -416.631049 12.5424 BFGS: 579 15:52:52 -416.784177 12.5582 BFGS: 580 15:52:53 -416.937499 12.5931 BFGS: 581 15:52:53 -417.091226 12.6145 BFGS: 582 15:52:54 -417.245533 12.6395 BFGS: 583 15:52:54 -417.400656 12.6729 BFGS: 584 15:52:55 -417.557306 12.6884 BFGS: 585 15:52:55 -417.715397 12.7530 BFGS: 586 15:52:56 -417.875850 12.7250 BFGS: 587 15:52:56 -418.038206 12.8089 BFGS: 588 15:52:56 -418.202965 12.7662 BFGS: 589 15:52:57 -418.370483 12.8679 BFGS: 590 15:52:57 -418.541659 12.8085 BFGS: 591 15:52:58 -418.715895 12.9130 BFGS: 592 15:52:58 -418.894469 12.8577 BFGS: 593 15:52:58 -419.076714 12.9424 BFGS: 594 15:52:59 -419.263795 12.9081 BFGS: 595 15:52:59 -419.455021 12.9694 BFGS: 596 15:53:00 -419.651496 12.9441 BFGS: 597 15:53:00 -419.852432 12.9833 BFGS: 598 15:53:01 -420.059075 12.9761 BFGS: 599 15:53:01 -420.271086 13.0005 BFGS: 600 15:53:01 -420.488837 12.9904 BFGS: 601 15:53:02 -420.712080 13.0054 BFGS: 602 15:53:02 -420.941241 12.9904 BFGS: 603 15:53:03 -421.176146 12.9889 BFGS: 604 15:53:03 -421.416653 12.9721 BFGS: 605 15:53:04 -421.662818 12.9552 BFGS: 606 15:53:04 -421.914555 12.9312 BFGS: 607 15:53:04 -422.171898 12.8988 BFGS: 608 15:53:04 -422.434877 12.8554 BFGS: 609 15:53:05 -422.702541 12.8363 BFGS: 610 15:53:05 -422.975124 12.7761 BFGS: 611 15:53:05 -423.253784 12.7142 BFGS: 612 15:53:06 -423.537069 12.6391 BFGS: 613 15:53:07 -423.825813 12.5538 BFGS: 614 15:53:07 -424.119954 12.4587 BFGS: 615 15:53:07 -424.418351 12.3558 BFGS: 616 15:53:08 -424.722440 12.2368 BFGS: 617 15:53:08 -425.031801 12.1211 BFGS: 618 15:53:09 -425.346697 11.9809 BFGS: 619 15:53:09 -425.668263 11.8490 BFGS: 620 15:53:10 -425.996932 11.6950 BFGS: 621 15:53:10 -426.333322 11.5451 BFGS: 622 15:53:11 -426.677119 11.3981 BFGS: 623 15:53:11 -427.032345 11.2348 BFGS: 624 15:53:12 -427.398871 11.0791 BFGS: 625 15:53:12 -427.779203 10.9053 BFGS: 626 15:53:13 -428.149705 10.7557 BFGS: 627 15:53:13 -428.510210 10.6033 BFGS: 628 15:53:14 -428.863712 10.4658 BFGS: 629 15:53:14 -429.211556 10.3189 BFGS: 630 15:53:15 -429.555687 10.1877 BFGS: 631 15:53:15 -429.897160 10.0403 BFGS: 632 15:53:16 -430.238085 9.8854 BFGS: 633 15:53:16 -430.577883 9.7108 BFGS: 634 15:53:17 -430.918476 9.5231 BFGS: 635 15:53:18 -431.260065 9.3027 BFGS: 636 15:53:18 -431.602483 9.0611 BFGS: 637 15:53:19 -431.945898 8.7740 BFGS: 638 15:53:19 -432.290326 8.4496 BFGS: 639 15:53:20 -432.627450 8.0826 BFGS: 640 15:53:20 -432.951034 7.6838 BFGS: 641 15:53:20 -433.263907 7.2417 BFGS: 642 15:53:21 -433.562732 6.7632 BFGS: 643 15:53:21 -433.849555 6.2408 BFGS: 644 15:53:22 -434.122019 5.6868 BFGS: 645 15:53:23 -434.379509 5.1082 BFGS: 646 15:53:23 -434.622981 4.4946 BFGS: 647 15:53:24 -434.851450 4.0634 BFGS: 648 15:53:24 -435.064981 3.8747 BFGS: 649 15:53:25 -435.262429 3.6776 BFGS: 650 15:53:25 -435.446571 3.4708 BFGS: 651 15:53:26 -435.617109 3.2566 BFGS: 652 15:53:26 -435.776289 3.0338 BFGS: 653 15:53:27 -435.924903 2.8073 BFGS: 654 15:53:28 -436.065520 2.5785 BFGS: 655 15:53:28 -436.198933 2.5822 BFGS: 656 15:53:29 -436.328457 2.6535 BFGS: 657 15:53:29 -436.453679 2.7105 BFGS: 658 15:53:29 -436.577242 2.7461 BFGS: 659 15:53:29 -436.697393 2.9668 BFGS: 660 15:53:30 -436.816208 3.3085 BFGS: 661 15:53:30 -436.932017 3.6182 BFGS: 662 15:53:30 -437.044565 3.9002 BFGS: 663 15:53:31 -437.152680 4.1587 BFGS: 664 15:53:31 -437.249935 4.3773 BFGS: 665 15:53:31 -437.331146 4.5565 BFGS: 666 15:53:32 -437.398525 4.6967 BFGS: 667 15:53:32 -437.454554 4.7996 BFGS: 668 15:53:32 -437.501777 4.8669 BFGS: 669 15:53:33 -437.543214 4.8903 BFGS: 670 15:53:33 -437.582619 4.8767 BFGS: 671 15:53:34 -437.623613 4.8136 BFGS: 672 15:53:34 -437.669000 4.7003 BFGS: 673 15:53:34 -437.719938 4.5407 BFGS: 674 15:53:35 -437.776906 4.3326 BFGS: 675 15:53:36 -437.839354 4.0809 BFGS: 676 15:53:36 -437.906120 3.7878 BFGS: 677 15:53:36 -437.969999 3.4926 BFGS: 678 15:53:37 -438.031024 3.2076 BFGS: 679 15:53:37 -438.092102 2.9340 BFGS: 680 15:53:38 -438.155137 2.6771 BFGS: 681 15:53:38 -438.223336 2.4433 BFGS: 682 15:53:39 -438.299785 2.2430 BFGS: 683 15:53:39 -438.388218 2.0965 BFGS: 684 15:53:40 -438.493541 2.0481 BFGS: 685 15:53:40 -438.621894 2.2260 BFGS: 686 15:53:41 -438.729439 2.5621 BFGS: 687 15:53:42 -438.818106 2.6309 BFGS: 688 15:53:42 -438.910739 2.5560 BFGS: 689 15:53:43 -439.005618 2.4009 BFGS: 690 15:53:43 -439.099080 2.1697 BFGS: 691 15:53:44 -439.188374 1.8316 BFGS: 692 15:53:44 -439.248342 1.5089 BFGS: 693 15:53:45 -439.294245 1.2684 BFGS: 694 15:53:45 -439.335042 1.2362 BFGS: 695 15:53:45 -439.377707 1.1672 BFGS: 696 15:53:46 -439.426609 1.0189 BFGS: 697 15:53:47 -439.491107 0.7477 BFGS: 698 15:53:47 -439.558632 0.7509 BFGS: 699 15:53:48 -439.627072 0.6732 BFGS: 700 15:53:48 -439.658826 0.5204 BFGS: 701 15:53:49 -439.678249 0.3678 BFGS: 702 15:53:49 -439.689970 0.3032 BFGS: 703 15:53:49 -439.698014 0.2921 BFGS: 704 15:53:50 -439.705936 0.2244 BFGS: 705 15:53:50 -439.709221 0.1852 BFGS: 706 15:53:51 -439.710166 0.1109 BFGS: 707 15:53:51 -439.710462 0.0470 BFGS: 708 15:53:51 -439.710605 0.0391 BFGS: 709 15:53:52 -439.710711 0.0339 BFGS: 710 15:53:52 -439.710739 0.0271 BFGS: 711 15:53:52 -439.710758 0.0106 BFGS: 712 15:53:53 -439.710761 0.0029 BFGS: 713 15:53:53 -439.710761 0.0003 BFGS: 714 15:53:53 -439.710761 0.0001 BFGS: 715 15:53:54 -439.710761 0.0000 BFGS: 716 15:53:54 -439.710761 0.0000 BFGS: 717 15:53:55 -439.710761 0.0000 BFGS: 718 15:53:55 -439.710761 0.0000 BFGS: 719 15:53:56 -439.710761 0.0000 BFGS: 720 15:53:56 -439.710761 0.0000 BFGS: 721 15:53:57 -439.710761 0.0000 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 15:54:03 -163.089097 39.9820 BFGS: 1 15:54:03 -179.302150 23.0641 BFGS: 2 15:54:03 -183.891247 20.9943 BFGS: 3 15:54:04 -187.451881 19.9136 BFGS: 4 15:54:04 -190.754434 18.4887 BFGS: 5 15:54:04 -194.141919 17.3169 BFGS: 6 15:54:04 -197.719273 16.0405 BFGS: 7 15:54:05 -201.497682 14.7689 BFGS: 8 15:54:05 -205.423384 13.4201 BFGS: 9 15:54:05 -209.479907 12.0890 BFGS: 10 15:54:06 -213.539576 10.6830 BFGS: 11 15:54:06 -217.620223 9.3084 BFGS: 12 15:54:06 -221.594613 8.7962 BFGS: 13 15:54:06 -225.480532 8.6410 BFGS: 14 15:54:07 -229.193362 8.3997 BFGS: 15 15:54:07 -232.737352 8.0834 BFGS: 16 15:54:07 -236.077236 7.6982 BFGS: 17 15:54:07 -239.202908 7.2626 BFGS: 18 15:54:07 -242.109931 6.8026 BFGS: 19 15:54:07 -244.813534 6.3161 BFGS: 20 15:54:08 -247.320467 5.8270 BFGS: 21 15:54:08 -249.654205 6.6567 BFGS: 22 15:54:08 -251.823457 7.7139 BFGS: 23 15:54:08 -253.836970 8.6811 BFGS: 24 15:54:08 -255.773476 9.5497 BFGS: 25 15:54:09 -257.716651 10.3316 BFGS: 26 15:54:09 -259.733802 11.0174 BFGS: 27 15:54:09 -262.068407 11.6131 BFGS: 28 15:54:10 -265.161452 12.1162 BFGS: 29 15:54:10 -269.581825 12.5124 BFGS: 30 15:54:10 -275.636507 12.7424 BFGS: 31 15:54:10 -282.686446 12.6026 BFGS: 32 15:54:10 -286.809156 11.5037 BFGS: 33 15:54:11 -287.834804 11.5547 BFGS: 34 15:54:11 -288.820968 11.2815 BFGS: 35 15:54:11 -289.696673 10.9079 BFGS: 36 15:54:11 -290.518592 10.4618 BFGS: 37 15:54:11 -291.310570 9.9847 BFGS: 38 15:54:12 -292.090767 9.6898 BFGS: 39 15:54:12 -292.870260 9.5089 BFGS: 40 15:54:12 -293.655489 9.3125 BFGS: 41 15:54:13 -294.449146 9.1045 BFGS: 42 15:54:13 -295.252380 8.8962 BFGS: 43 15:54:13 -296.062500 8.6851 BFGS: 44 15:54:13 -296.876355 8.4755 BFGS: 45 15:54:14 -297.690660 8.2627 BFGS: 46 15:54:14 -298.501099 8.0535 BFGS: 47 15:54:15 -299.306288 7.8364 BFGS: 48 15:54:15 -300.103310 7.6278 BFGS: 49 15:54:15 -300.892793 7.7263 BFGS: 50 15:54:15 -301.674320 7.9862 BFGS: 51 15:54:16 -302.450852 8.2475 BFGS: 52 15:54:16 -303.224935 8.5149 BFGS: 53 15:54:16 -304.001021 8.7933 BFGS: 54 15:54:16 -304.779658 9.0816 BFGS: 55 15:54:16 -305.563878 9.3842 BFGS: 56 15:54:17 -306.351817 9.6967 BFGS: 57 15:54:17 -307.301379 10.2714 BFGS: 58 15:54:17 -308.109556 11.4366 BFGS: 59 15:54:18 -309.541118 11.7788 BFGS: 60 15:54:18 -311.464050 12.0205 BFGS: 61 15:54:18 -313.954018 12.1602 BFGS: 62 15:54:18 -317.174436 12.1908 BFGS: 63 15:54:19 -321.389450 12.0868 BFGS: 64 15:54:19 -326.937980 11.8226 BFGS: 65 15:54:19 -334.228446 11.3698 BFGS: 66 15:54:19 -343.550528 10.6786 BFGS: 67 15:54:20 -352.956560 9.6210 BFGS: 68 15:54:20 -355.630446 8.9730 BFGS: 69 15:54:20 -356.675875 8.8392 BFGS: 70 15:54:20 -357.708494 8.6293 BFGS: 71 15:54:21 -358.638483 8.4052 BFGS: 72 15:54:21 -359.514496 8.1708 BFGS: 73 15:54:21 -360.337407 7.9458 BFGS: 74 15:54:22 -361.129653 7.7253 BFGS: 75 15:54:22 -361.891492 7.5202 BFGS: 76 15:54:22 -362.644197 7.3121 BFGS: 77 15:54:22 -363.384681 7.1101 BFGS: 78 15:54:23 -364.122725 6.9088 BFGS: 79 15:54:23 -364.857554 6.7071 BFGS: 80 15:54:23 -365.590444 6.7041 BFGS: 81 15:54:24 -366.325728 6.6972 BFGS: 82 15:54:24 -367.059011 6.6850 BFGS: 83 15:54:24 -367.788980 6.6667 BFGS: 84 15:54:25 -368.516410 6.7288 BFGS: 85 15:54:25 -369.232776 6.8760 BFGS: 86 15:54:25 -369.937630 6.9941 BFGS: 87 15:54:26 -370.621232 7.1048 BFGS: 88 15:54:26 -371.283312 7.1644 BFGS: 89 15:54:26 -371.913572 7.2151 BFGS: 90 15:54:27 -372.518107 7.2003 BFGS: 91 15:54:27 -373.089424 7.1905 BFGS: 92 15:54:27 -373.637776 7.1193 BFGS: 93 15:54:28 -374.158553 7.0765 BFGS: 94 15:54:28 -374.665931 6.9702 BFGS: 95 15:54:28 -375.152900 6.9223 BFGS: 96 15:54:29 -375.636698 6.7876 BFGS: 97 15:54:29 -376.102807 6.7656 BFGS: 98 15:54:29 -376.575530 6.6084 BFGS: 99 15:54:30 -377.030911 6.6114 BFGS: 100 15:54:30 -377.498279 6.4586 BFGS: 101 15:54:30 -377.951195 6.4652 BFGS: 102 15:54:31 -378.414235 6.3538 BFGS: 103 15:54:31 -378.869630 6.3368 BFGS: 104 15:54:32 -379.330790 6.2671 BFGS: 105 15:54:32 -379.789860 6.2343 BFGS: 106 15:54:32 -380.252618 6.1801 BFGS: 107 15:54:33 -380.714651 6.1503 BFGS: 108 15:54:33 -381.179345 6.1079 BFGS: 109 15:54:33 -381.644251 6.0707 BFGS: 110 15:54:34 -382.110152 6.0434 BFGS: 111 15:54:34 -382.577600 6.0148 BFGS: 112 15:54:34 -383.048699 5.9719 BFGS: 113 15:54:35 -383.519352 5.9392 BFGS: 114 15:54:35 -383.992760 5.8928 BFGS: 115 15:54:35 -384.465464 5.8574 BFGS: 116 15:54:36 -384.940861 5.8064 BFGS: 117 15:54:36 -385.414796 5.7662 BFGS: 118 15:54:36 -385.891617 5.7067 BFGS: 119 15:54:37 -386.364956 5.7135 BFGS: 120 15:54:37 -386.843363 5.8879 BFGS: 121 15:54:38 -387.317123 6.0635 BFGS: 122 15:54:38 -387.796198 6.2272 BFGS: 123 15:54:38 -388.267646 6.3965 BFGS: 124 15:54:39 -388.746480 6.5528 BFGS: 125 15:54:39 -389.214295 6.7146 BFGS: 126 15:54:39 -389.691002 6.8546 BFGS: 127 15:54:40 -390.154353 7.0069 BFGS: 128 15:54:40 -390.626113 7.1325 BFGS: 129 15:54:40 -391.083606 7.2727 BFGS: 130 15:54:41 -391.547603 7.3879 BFGS: 131 15:54:41 -391.998177 7.5110 BFGS: 132 15:54:41 -392.452340 7.6118 BFGS: 133 15:54:42 -392.893855 7.7154 BFGS: 134 15:54:42 -393.335627 7.7962 BFGS: 135 15:54:42 -393.764429 7.8754 BFGS: 136 15:54:43 -394.190767 7.9311 BFGS: 137 15:54:43 -394.603514 7.9830 BFGS: 138 15:54:44 -395.012465 8.0079 BFGS: 139 15:54:44 -395.406158 8.0232 BFGS: 140 15:54:45 -395.795122 8.0024 BFGS: 141 15:54:45 -396.167529 7.9680 BFGS: 142 15:54:46 -396.535273 7.8820 BFGS: 143 15:54:46 -396.886308 7.7749 BFGS: 144 15:54:46 -397.223959 7.5929 BFGS: 145 15:54:46 -397.524432 7.3938 BFGS: 146 15:54:47 -397.787753 7.1288 BFGS: 147 15:54:47 -398.036961 6.8397 BFGS: 148 15:54:47 -398.271155 6.4887 BFGS: 149 15:54:48 -398.508076 6.1156 BFGS: 150 15:54:48 -398.742363 5.6883 BFGS: 151 15:54:48 -398.984156 5.3367 BFGS: 152 15:54:49 -399.225690 5.2791 BFGS: 153 15:54:49 -399.472428 5.0937 BFGS: 154 15:54:49 -399.714131 4.9072 BFGS: 155 15:54:50 -399.952290 4.6286 BFGS: 156 15:54:50 -400.179460 4.3307 BFGS: 157 15:54:51 -400.393810 3.9639 BFGS: 158 15:54:51 -400.591145 3.6192 BFGS: 159 15:54:51 -400.771907 3.6710 BFGS: 160 15:54:51 -400.934374 3.6722 BFGS: 161 15:54:52 -401.092690 3.6072 BFGS: 162 15:54:52 -401.265239 3.3273 BFGS: 163 15:54:52 -401.428288 2.9413 BFGS: 164 15:54:52 -401.566537 2.5748 BFGS: 165 15:54:53 -401.694944 2.2182 BFGS: 166 15:54:53 -401.813875 1.8652 BFGS: 167 15:54:53 -401.922655 1.5457 BFGS: 168 15:54:53 -402.020332 1.2822 BFGS: 169 15:54:53 -402.107002 1.3269 BFGS: 170 15:54:53 -402.183242 1.3737 BFGS: 171 15:54:53 -402.251134 1.4234 BFGS: 172 15:54:53 -402.311029 1.4448 BFGS: 173 15:54:54 -402.366176 1.6430 BFGS: 174 15:54:54 -402.418322 1.8116 BFGS: 175 15:54:54 -402.468390 1.9330 BFGS: 176 15:54:54 -402.516931 1.9895 BFGS: 177 15:54:54 -402.563794 1.9696 BFGS: 178 15:54:55 -402.608051 1.8611 BFGS: 179 15:54:55 -402.648530 1.6544 BFGS: 180 15:54:55 -402.682705 1.3133 BFGS: 181 15:54:56 -402.705991 0.7862 BFGS: 182 15:54:56 -402.714366 0.5293 BFGS: 183 15:54:57 -402.723381 0.3423 BFGS: 184 15:54:57 -402.726673 0.3191 BFGS: 185 15:54:57 -402.733891 0.2809 BFGS: 186 15:54:58 -402.743425 0.2638 BFGS: 187 15:54:58 -402.754063 0.3147 BFGS: 188 15:54:59 -402.761613 0.3104 BFGS: 189 15:54:59 -402.765685 0.2435 BFGS: 190 15:54:59 -402.767060 0.1781 BFGS: 191 15:54:59 -402.768152 0.1470 BFGS: 192 15:54:59 -402.768766 0.1394 BFGS: 193 15:54:59 -402.769209 0.1238 BFGS: 194 15:55:00 -402.769556 0.0827 BFGS: 195 15:55:00 -402.769788 0.0348 BFGS: 196 15:55:00 -402.769867 0.0153 BFGS: 197 15:55:00 -402.769882 0.0062 BFGS: 198 15:55:00 -402.769885 0.0042 BFGS: 199 15:55:00 -402.769886 0.0014 BFGS: 200 15:55:00 -402.769887 0.0005 BFGS: 201 15:55:00 -402.769887 0.0001 BFGS: 202 15:55:00 -402.769887 0.0001 BFGS: 203 15:55:00 -402.769887 0.0000 BFGS: 204 15:55:00 -402.769887 0.0000 BFGS: 205 15:55:00 -402.769887 0.0000 BFGS: 206 15:55:00 -402.769887 0.0000 BFGS: 207 15:55:00 -402.769887 0.0000 BFGS: 208 15:55:00 -402.769887 0.0000 BFGS: 209 15:55:00 -402.769887 0.0000 BFGS: 210 15:55:00 -402.769887 0.0000 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