element(s): ['O', 'Ti'] AFLOW prototype label: A5B3_oC32_63_c2f_cf Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.9552', '2.5831564', '2.5363066', '0.7422047', '0.18264386', '0.95388013', '0.88119548', '0.7016208', '0.91839579', '0.85864633', '0.4339456'] Parameter values for parameter set 1: ['3.8458', '2.630402', '2.6638931', '0.28043604', '0.70069426', '0.81678213', '0.43386671', '0.44772365', '0.61994119', '0.37125094', '0.43976338'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0. 0.7422047 0.25 ] [0. 0.95388013 0.88119548] [0. 0.7016208 0.91839579] [0. 0.18264386 0.25 ] [0. 0.85864633 0.4339456 ]] spacegroup = 63 cell = [[3.9552, 0, 0], [0, 10.2169, 0], [0, 0, 10.0316]] ========================================= Step Time Energy fmax BFGS: 0 15:38:29 -122.643458 4.978769 BFGS: 1 15:38:30 -123.572351 4.859520 BFGS: 2 15:38:30 -124.436589 4.745933 BFGS: 3 15:38:30 -125.249095 4.630920 BFGS: 4 15:38:30 -126.015491 4.524820 BFGS: 5 15:38:30 -126.742435 4.440783 BFGS: 6 15:38:30 -127.436783 4.366891 BFGS: 7 15:38:30 -128.100070 4.287331 BFGS: 8 15:38:30 -128.733714 4.204363 BFGS: 9 15:38:30 -129.336534 4.068690 BFGS: 10 15:38:30 -129.891980 3.920173 BFGS: 11 15:38:30 -130.420301 3.801730 BFGS: 12 15:38:30 -130.929272 3.691986 BFGS: 13 15:38:30 -131.422694 3.583663 BFGS: 14 15:38:30 -131.905065 3.465512 BFGS: 15 15:38:30 -132.374626 3.336690 BFGS: 16 15:38:30 -132.831579 3.204387 BFGS: 17 15:38:30 -133.277272 3.068549 BFGS: 18 15:38:30 -133.712467 2.926612 BFGS: 19 15:38:30 -134.137737 2.780415 BFGS: 20 15:38:30 -134.554494 2.636031 BFGS: 21 15:38:30 -134.966973 2.492595 BFGS: 22 15:38:30 -135.377055 2.397450 BFGS: 23 15:38:30 -135.785455 2.419136 BFGS: 24 15:38:30 -136.192538 2.439753 BFGS: 25 15:38:30 -136.598000 2.452089 BFGS: 26 15:38:30 -137.000490 2.473221 BFGS: 27 15:38:30 -137.396049 2.501557 BFGS: 28 15:38:30 -137.785753 2.525964 BFGS: 29 15:38:30 -138.170310 2.545384 BFGS: 30 15:38:30 -138.556685 2.591959 BFGS: 31 15:38:30 -138.966418 2.634039 BFGS: 32 15:38:30 -139.408445 2.677712 BFGS: 33 15:38:30 -139.880444 2.718923 BFGS: 34 15:38:30 -140.377814 2.754589 BFGS: 35 15:38:30 -140.895647 2.780098 BFGS: 36 15:38:30 -141.428157 2.793582 BFGS: 37 15:38:30 -141.967361 2.799500 BFGS: 38 15:38:30 -142.500976 2.797496 BFGS: 39 15:38:30 -143.018798 2.783046 BFGS: 40 15:38:30 -143.514742 2.742625 BFGS: 41 15:38:30 -143.986444 2.688600 BFGS: 42 15:38:30 -144.435301 2.622981 BFGS: 43 15:38:30 -144.862947 2.543111 BFGS: 44 15:38:30 -145.271950 2.434362 BFGS: 45 15:38:30 -145.666231 2.318882 BFGS: 46 15:38:30 -146.046818 2.200725 BFGS: 47 15:38:30 -146.414836 2.080388 BFGS: 48 15:38:30 -146.770966 1.958365 BFGS: 49 15:38:30 -147.115733 1.835741 BFGS: 50 15:38:30 -147.449715 1.713830 BFGS: 51 15:38:31 -147.773559 1.593426 BFGS: 52 15:38:31 -148.087447 1.467026 BFGS: 53 15:38:31 -148.391277 1.339817 BFGS: 54 15:38:31 -148.685061 1.267657 BFGS: 55 15:38:31 -148.964580 1.242023 BFGS: 56 15:38:31 -149.235418 1.205532 BFGS: 57 15:38:31 -149.499917 1.161935 BFGS: 58 15:38:31 -149.759787 1.112563 BFGS: 59 15:38:31 -150.016517 1.057602 BFGS: 60 15:38:31 -150.269562 0.996875 BFGS: 61 15:38:31 -150.521226 0.930551 BFGS: 62 15:38:31 -150.772951 0.854969 BFGS: 63 15:38:31 -151.024929 0.834893 BFGS: 64 15:38:31 -151.276815 0.851873 BFGS: 65 15:38:31 -151.524497 0.842603 BFGS: 66 15:38:31 -151.761360 0.819516 BFGS: 67 15:38:31 -151.985696 0.778119 BFGS: 68 15:38:31 -152.182343 0.676681 BFGS: 69 15:38:31 -152.346050 0.641135 BFGS: 70 15:38:31 -152.480728 0.637567 BFGS: 71 15:38:31 -152.595181 0.756720 BFGS: 72 15:38:31 -152.713016 0.795848 BFGS: 73 15:38:31 -152.850018 0.871286 BFGS: 74 15:38:31 -152.989342 1.007097 BFGS: 75 15:38:31 -153.149135 1.079183 BFGS: 76 15:38:31 -153.399240 1.128050 BFGS: 77 15:38:31 -153.749766 1.261341 BFGS: 78 15:38:31 -154.194884 1.391462 BFGS: 79 15:38:32 -154.762104 1.427972 BFGS: 80 15:38:32 -155.467543 1.629483 BFGS: 81 15:38:32 -156.301735 1.853928 BFGS: 82 15:38:32 -157.272201 2.072230 BFGS: 83 15:38:32 -158.386321 2.286369 BFGS: 84 15:38:32 -159.659070 2.534504 BFGS: 85 15:38:33 -161.097752 2.784120 BFGS: 86 15:38:33 -162.690016 3.023549 BFGS: 87 15:38:33 -164.425424 3.244908 BFGS: 88 15:38:33 -166.335464 3.502982 BFGS: 89 15:38:33 -168.646330 4.413198 BFGS: 90 15:38:33 -171.579976 3.681527 BFGS: 91 15:38:33 -173.785053 3.883272 BFGS: 92 15:38:33 -175.069064 3.893070 BFGS: 93 15:38:33 -177.759032 4.487535 BFGS: 94 15:38:34 -179.183962 5.166356 BFGS: 95 15:38:34 -180.575722 5.607829 BFGS: 96 15:38:34 -181.848435 5.402620 BFGS: 97 15:38:34 -183.007263 5.084732 BFGS: 98 15:38:34 -184.154709 4.786397 BFGS: 99 15:38:34 -185.316785 4.501764 BFGS: 100 15:38:34 -186.541797 4.427516 BFGS: 101 15:38:34 -187.915061 4.494398 BFGS: 102 15:38:34 -189.745622 4.787412 BFGS: 103 15:38:34 -190.859463 115.957672 BFGS: 104 15:38:34 -191.392189 307.621346 BFGS: 105 15:38:34 -193.448504 90.208763 BFGS: 106 15:38:34 -195.600269 91.435320 BFGS: 107 15:38:34 -197.805892 93.498634 BFGS: 108 15:38:34 -200.120913 96.346733 BFGS: 109 15:38:34 -202.586285 99.835895 BFGS: 110 15:38:34 -206.194417 103.795948 BFGS: 111 15:38:34 -209.863353 108.353469 BFGS: 112 15:38:34 -214.344162 119.264350 BFGS: 113 15:38:34 -219.210883 137.212274 BFGS: 114 15:38:34 -224.406935 171.836987 BFGS: 115 15:38:34 -228.398362 234.365114 BFGS: 116 15:38:34 -231.358503 202.141553 BFGS: 117 15:38:35 -233.983448 146.853652 BFGS: 118 15:38:35 -236.408627 82.704752 BFGS: 119 15:38:35 -237.915864 302.649994 BFGS: 120 15:38:35 -240.583414 11.201290 BFGS: 121 15:38:35 -243.156874 10.794424 BFGS: 122 15:38:35 -245.672947 9.995495 BFGS: 123 15:38:35 -247.467927 8.833043 BFGS: 124 15:38:35 -249.063438 8.217356 BFGS: 125 15:38:35 -250.877504 7.827230 BFGS: 126 15:38:35 -252.796835 7.829074 BFGS: 127 15:38:35 -254.764776 8.097400 BFGS: 128 15:38:35 -256.411131 158.514172 BFGS: 129 15:38:35 -254.886173 220.591221 BFGS: 130 15:38:35 -255.430763 56.992083 BFGS: 131 15:38:35 -256.567178 59.613829 BFGS: 132 15:38:35 -257.457794 62.903002 BFGS: 133 15:38:35 -258.209248 66.666955 BFGS: 134 15:38:35 -258.886052 70.981881 BFGS: 135 15:38:35 -259.523461 76.152206 BFGS: 136 15:38:35 -260.137973 82.508491 BFGS: 137 15:38:36 -260.738362 90.596663 BFGS: 138 15:38:36 -261.328156 101.481894 BFGS: 139 15:38:36 -261.915340 115.843734 BFGS: 140 15:38:36 -262.514450 137.618666 BFGS: 141 15:38:36 -263.167047 182.779602 BFGS: 142 15:38:36 -262.087863 1231.362603 BFGS: 143 15:38:36 -261.567123 1342.000697 BFGS: 144 15:38:36 -262.139721 545.799178 BFGS: 145 15:38:36 -264.728786 438.794914 BFGS: 146 15:38:36 -266.190028 326.745097 BFGS: 147 15:38:36 -267.065218 223.065214 BFGS: 148 15:38:36 -267.690104 145.057123 BFGS: 149 15:38:36 -268.208325 90.971695 BFGS: 150 15:38:36 -268.674452 54.879530 BFGS: 151 15:38:37 -269.109470 31.335260 BFGS: 152 15:38:37 -269.522134 19.073195 BFGS: 153 15:38:37 -269.916549 10.337251 BFGS: 154 15:38:37 -270.294819 9.779329 BFGS: 155 15:38:37 -270.658055 14.303200 BFGS: 156 15:38:37 -271.006834 17.528731 BFGS: 157 15:38:37 -271.341396 19.503256 BFGS: 158 15:38:37 -271.661741 20.474070 BFGS: 159 15:38:37 -271.967721 20.660126 BFGS: 160 15:38:37 -272.259055 20.233358 BFGS: 161 15:38:37 -272.535380 19.327084 BFGS: 162 15:38:37 -272.796296 18.046933 BFGS: 163 15:38:38 -273.041500 16.480742 BFGS: 164 15:38:38 -273.270918 14.707191 BFGS: 165 15:38:38 -273.484640 12.803640 BFGS: 166 15:38:38 -273.682899 10.859433 BFGS: 167 15:38:38 -273.866093 9.007561 BFGS: 168 15:38:38 -274.034873 7.486849 BFGS: 169 15:38:38 -274.190301 6.713865 BFGS: 170 15:38:38 -274.334121 7.134551 BFGS: 171 15:38:38 -274.469282 8.783271 BFGS: 172 15:38:38 -274.600779 11.368290 BFGS: 173 15:38:38 -274.736487 14.656259 BFGS: 174 15:38:38 -274.883138 18.396671 BFGS: 175 15:38:38 -275.078328 22.803555 BFGS: 176 15:38:39 -275.419798 28.446928 BFGS: 177 15:38:39 -275.856704 33.853840 BFGS: 178 15:38:39 -276.367268 38.609775 BFGS: 179 15:38:39 -276.961311 42.689860 BFGS: 180 15:38:39 -277.646636 46.210641 BFGS: 181 15:38:39 -278.444656 49.239660 BFGS: 182 15:38:39 -279.352128 51.867448 BFGS: 183 15:38:39 -280.340382 54.149768 BFGS: 184 15:38:39 -281.365699 56.154436 BFGS: 185 15:38:39 -282.434473 57.891842 BFGS: 186 15:38:39 -283.596783 60.894223 BFGS: 187 15:38:39 -284.861351 66.041604 BFGS: 188 15:38:40 -286.266391 73.334531 BFGS: 189 15:38:40 -287.844872 82.149820 BFGS: 190 15:38:40 -289.614933 91.042939 BFGS: 191 15:38:40 -291.578681 99.226879 BFGS: 192 15:38:40 -293.727413 128.749388 BFGS: 193 15:38:40 -296.060639 167.130578 BFGS: 194 15:38:40 -298.854700 188.178311 BFGS: 195 15:38:40 -301.744498 208.708861 BFGS: 196 15:38:40 -304.380461 206.487593 BFGS: 197 15:38:40 -307.017699 220.208249 BFGS: 198 15:38:40 -309.203336 91.947112 BFGS: 199 15:38:40 -309.795845 2895.343076 BFGS: 200 15:38:40 -312.353566 1569.001095 BFGS: 201 15:38:40 -313.573335 265.806292 BFGS: 202 15:38:40 -314.285813 229.642653 BFGS: 203 15:38:40 -314.853125 121.023238 BFGS: 204 15:38:41 -315.294206 103.043927 BFGS: 205 15:38:41 -315.469948 80.078387 BFGS: 206 15:38:41 -315.599481 44.254429 BFGS: 207 15:38:41 -315.733498 35.998909 BFGS: 208 15:38:41 -315.854628 47.748522 BFGS: 209 15:38:41 -315.961721 68.357046 BFGS: 210 15:38:41 -316.050949 75.714646 BFGS: 211 15:38:41 -316.123802 76.090448 BFGS: 212 15:38:41 -316.184390 73.364836 BFGS: 213 15:38:41 -316.235504 69.093945 BFGS: 214 15:38:41 -316.278146 63.979651 BFGS: 215 15:38:41 -316.312110 58.452207 BFGS: 216 15:38:41 -316.337466 49.256405 BFGS: 217 15:38:41 -316.350713 44.658735 BFGS: 218 15:38:41 -316.366813 31.073294 BFGS: 219 15:38:41 -316.376692 18.589902 BFGS: 220 15:38:41 -316.391408 36.683381 BFGS: 221 15:38:42 -316.403872 17.048502 BFGS: 222 15:38:42 -316.453042 91.868934 BFGS: 223 15:38:42 -316.442353 228.038838 BFGS: 224 15:38:42 -316.561316 11.654065 BFGS: 225 15:38:42 -312.906069 21529.923580 BFGS: 226 15:38:42 -304.893169 502.157830 BFGS: 227 15:38:42 -305.221168 385.547178 BFGS: 228 15:38:42 -305.500461 299.374987 BFGS: 229 15:38:42 -305.795618 249.085403 BFGS: 230 15:38:42 -306.153701 265.260975 BFGS: 231 15:38:42 -306.665659 389.351217 BFGS: 232 15:38:42 -307.729216 782.733662 BFGS: 233 15:38:42 -314.012854 674.977406 BFGS: 234 15:38:43 -309.119586 4096.163161 BFGS: 235 15:38:43 -312.324657 1160.338047 BFGS: 236 15:38:43 -313.267016 660.975824 BFGS: 237 15:38:43 -313.503957 896.733886 BFGS: 238 15:38:43 -313.983904 815.331437 BFGS: 239 15:38:43 -313.353752 1337.354995 BFGS: 240 15:38:43 -313.951141 981.489801 BFGS: 241 15:38:43 -314.398223 365.995914 BFGS: 242 15:38:43 -314.522851 295.889194 BFGS: 243 15:38:43 -314.698237 466.293392 BFGS: 244 15:38:43 -315.067002 388.246069 BFGS: 245 15:38:43 -315.193971 19.255454 BFGS: 246 15:38:43 -315.237881 24.925848 BFGS: 247 15:38:43 -315.296926 30.070959 BFGS: 248 15:38:44 -315.319153 22.164120 BFGS: 249 15:38:44 -315.343128 19.208518 BFGS: 250 15:38:44 -315.370842 24.776159 BFGS: 251 15:38:44 -315.392875 21.273517 BFGS: 252 15:38:44 -315.401543 13.412890 BFGS: 253 15:38:44 -315.404720 13.106184 BFGS: 254 15:38:44 -315.406506 11.723803 BFGS: 255 15:38:44 -315.407910 9.297150 BFGS: 256 15:38:44 -315.410167 8.715458 BFGS: 257 15:38:44 -315.415765 12.762649 BFGS: 258 15:38:44 -315.431496 29.948972 BFGS: 259 15:38:44 -315.472079 61.343803 BFGS: 260 15:38:44 -315.580302 157.739215 BFGS: 261 15:38:44 -314.067584 109976.354327 BFGS: 262 15:38:44 -310.688979 7387.481940 BFGS: 263 15:38:44 -315.334833 354.480067 BFGS: 264 15:38:45 -315.463656 416.039550 BFGS: 265 15:38:45 -315.502737 449.664704 BFGS: 266 15:38:45 -315.526907 410.968011 BFGS: 267 15:38:45 -315.545199 367.449725 BFGS: 268 15:38:45 -315.549666 353.251758 BFGS: 269 15:38:45 -315.567342 304.647083 BFGS: 270 15:38:45 -315.599623 220.960215 BFGS: 271 15:38:45 -315.670948 65.472360 BFGS: 272 15:38:45 -315.734686 468.890711 BFGS: 273 15:38:45 -308.756281 28941.218994 BFGS: 274 15:38:45 -312.878656 2533.614432 BFGS: 275 15:38:45 -311.627748 4959.192574 BFGS: 276 15:38:45 -314.826534 3443.674741 BFGS: 277 15:38:45 -313.973343 2699.530169 BFGS: 278 15:38:46 -315.613510 1913.737556 BFGS: 279 15:38:46 -315.657407 1719.332731 BFGS: 280 15:38:46 -315.678658 1648.468960 BFGS: 281 15:38:46 -296.790018 3307.574363 BFGS: 282 15:38:46 -312.867092 5221.336941 BFGS: 283 15:38:46 -312.193327 4377.431992 BFGS: 284 15:38:46 -314.013927 3550.235663 BFGS: 285 15:38:46 -311.159328 5741.195262 BFGS: 286 15:38:46 -315.802872 798.993975 BFGS: 287 15:38:46 -315.876098 599.517253 BFGS: 288 15:38:46 -315.915972 87.504445 BFGS: 289 15:38:46 -315.924050 29.390642 BFGS: 290 15:38:46 -315.927004 21.667120 BFGS: 291 15:38:46 -315.927272 19.414486 BFGS: 292 15:38:46 -315.926508 92.325352 BFGS: 293 15:38:46 -315.927160 45.930863 BFGS: 294 15:38:46 -315.927353 10.964394 BFGS: 295 15:38:46 -315.927438 12.724280 BFGS: 296 15:38:46 -315.936600 251.593128 BFGS: 297 15:38:46 -315.948145 436.576294 BFGS: 298 15:38:46 -315.953681 2047.404578 BFGS: 299 15:38:46 -315.845015 1847.454398 BFGS: 300 15:38:47 -315.969263 1514.239055 BFGS: 301 15:38:47 -311.247761 16208.974302 BFGS: 302 15:38:47 -309.829632 5523.659924 BFGS: 303 15:38:47 -315.565043 2627.623114 BFGS: 304 15:38:47 -315.745932 718.922280 BFGS: 305 15:38:47 -315.948236 528.715485 BFGS: 306 15:38:47 -316.006679 516.243342 BFGS: 307 15:38:47 -316.009600 449.489165 BFGS: 308 15:38:47 -316.010466 434.412330 BFGS: 309 15:38:47 -316.018153 195.501085 BFGS: 310 15:38:47 -316.021066 47.598754 BFGS: 311 15:38:47 -316.022020 33.032136 BFGS: 312 15:38:47 -316.022140 13.637074 BFGS: 313 15:38:47 -316.022187 8.264412 BFGS: 314 15:38:47 -316.022269 7.939460 BFGS: 315 15:38:47 -316.022527 19.998418 BFGS: 316 15:38:47 -316.023201 42.339381 BFGS: 317 15:38:47 -316.025071 82.378552 BFGS: 318 15:38:47 -316.029870 156.241795 BFGS: 319 15:38:47 -316.032385 757.790891 BFGS: 320 15:38:47 -315.296661 23585.543851 BFGS: 321 15:38:47 -314.236017 3249.864712 BFGS: 322 15:38:47 -314.296370 9644.408343 BFGS: 323 15:38:48 -314.675808 2165.941003 BFGS: 324 15:38:48 -314.840987 1753.401137 BFGS: 325 15:38:48 -315.012419 1774.651231 BFGS: 326 15:38:48 -315.052567 1854.387438 BFGS: 327 15:38:48 -315.447063 2329.265818 BFGS: 328 15:38:48 -312.884485 3267.062292 BFGS: 329 15:38:48 -313.370328 1449.760348 BFGS: 330 15:38:48 -313.476086 815.342219 BFGS: 331 15:38:48 -313.540172 786.447940 BFGS: 332 15:38:48 -313.615551 595.628293 BFGS: 333 15:38:48 -313.653082 434.602216 BFGS: 334 15:38:48 -313.678896 481.391828 BFGS: 335 15:38:48 -313.713045 528.341618 BFGS: 336 15:38:48 -313.786806 596.312651 BFGS: 337 15:38:48 -313.967670 711.775841 BFGS: 338 15:38:48 -314.365121 883.564105 BFGS: 339 15:38:48 -314.414787 821.818856 BFGS: 340 15:38:48 -314.815642 920.343983 BFGS: 341 15:38:48 -315.096276 1731.634256 BFGS: 342 15:38:48 -315.131658 655.133003 BFGS: 343 15:38:48 -315.316674 486.444618 BFGS: 344 15:38:48 -315.031428 2868.462577 BFGS: 345 15:38:49 -314.879645 4748.566037 BFGS: 346 15:38:49 -315.372060 2494.081242 BFGS: 347 15:38:49 -296.269407 7873.238075 BFGS: 348 15:38:49 -301.083866 874.113795 BFGS: 349 15:38:49 -302.362293 955.416339 BFGS: 350 15:38:49 -303.528380 382.544179 BFGS: 351 15:38:49 -303.740883 835.381928 BFGS: 352 15:38:49 -303.990575 899.187194 BFGS: 353 15:38:49 -304.280367 969.178711 BFGS: 354 15:38:49 -304.595915 1032.378400 BFGS: 355 15:38:49 -304.925944 1058.598833 BFGS: 356 15:38:49 -305.277545 1020.291479 BFGS: 357 15:38:50 -305.652231 939.743513 BFGS: 358 15:38:50 -306.065456 909.650464 BFGS: 359 15:38:50 -306.543810 862.035501 BFGS: 360 15:38:50 -306.961226 802.891633 BFGS: 361 15:38:50 -307.481830 710.583447 BFGS: 362 15:38:50 -307.784233 745.499486 BFGS: 363 15:38:50 -307.957741 922.183616 BFGS: 364 15:38:50 -308.057023 1078.790915 BFGS: 365 15:38:50 -308.172976 1235.546828 BFGS: 366 15:38:50 -308.550360 1416.640512 BFGS: 367 15:38:50 -309.076686 1380.758126 BFGS: 368 15:38:50 -309.654657 989.452522 BFGS: 369 15:38:50 -310.064753 699.769093 BFGS: 370 15:38:50 -310.304518 281.315104 BFGS: 371 15:38:50 -310.351382 317.439133 BFGS: 372 15:38:51 -310.372464 306.283604 BFGS: 373 15:38:51 -310.395821 250.443769 BFGS: 374 15:38:51 -310.405204 230.130398 BFGS: 375 15:38:51 -310.412126 225.667458 BFGS: 376 15:38:51 -310.414096 222.050124 BFGS: 377 15:38:51 -310.420256 217.828085 BFGS: 378 15:38:51 -310.430751 221.854197 BFGS: 379 15:38:51 -310.458138 262.955589 BFGS: 380 15:38:51 -310.326260 21879.819835 BFGS: 381 15:38:51 -310.387933 2776.702242 BFGS: 382 15:38:51 -309.819251 353.949488 BFGS: 383 15:38:51 -310.058274 391.236243 BFGS: 384 15:38:52 -306.627603 31607.760414 BFGS: 385 15:38:52 -310.272914 311.198654 BFGS: 386 15:38:52 -310.296413 306.150153 BFGS: 387 15:38:52 -310.323645 296.218117 BFGS: 388 15:38:52 -310.334919 293.279094 BFGS: 389 15:38:52 -310.375756 286.890307 BFGS: 390 15:38:52 -310.446910 269.460305 BFGS: 391 15:38:52 -310.548261 591.096019 BFGS: 392 15:38:52 -310.598220 255.970295 BFGS: 393 15:38:52 -310.668645 380.079492 BFGS: 394 15:38:52 -310.672971 473.192313 BFGS: 395 15:38:52 -310.675170 468.826789 BFGS: 396 15:38:52 -310.682907 450.462039 BFGS: 397 15:38:53 -310.692815 325.422436 BFGS: 398 15:38:53 -310.701245 456.218951 BFGS: 399 15:38:53 -310.702202 1964.459414 BFGS: 400 15:38:53 -310.711056 290.460008 BFGS: 401 15:38:53 -310.712644 595.758139 BFGS: 402 15:38:53 -310.714910 319.552032 BFGS: 403 15:38:53 -310.711835 3383.866122 BFGS: 404 15:38:53 -310.715765 419.299468 BFGS: 405 15:38:53 -310.716138 325.061574 BFGS: 406 15:38:53 -310.712083 3595.000292 BFGS: 407 15:38:53 -310.716579 250.165203 BFGS: 408 15:38:54 -310.716901 242.945545 BFGS: 409 15:38:54 -310.714969 4095.610557 BFGS: 410 15:38:54 -310.717239 239.772337 BFGS: 411 15:38:54 -310.717472 239.421335 BFGS: 412 15:38:54 -310.716384 8716.845436 Minimization stalled after 413 steps. Maximum force component: 8439.913120341216 eV/Angstrom Maximum stress component: 0.35091232706832937 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', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[1.94212894e-28 9.50622833e-01 2.50000000e-01] [2.62769567e-28 4.93771673e-02 7.50000000e-01] [5.00000000e-01 4.50622833e-01 2.50000000e-01] [5.00000000e-01 5.49377167e-01 7.50000000e-01] [2.27804110e-30 9.99525235e-01 2.02491032e-04] [0.00000000e+00 4.74764707e-04 5.00202491e-01] [0.00000000e+00 9.99525235e-01 4.99797509e-01] [0.00000000e+00 4.74764707e-04 9.99797509e-01] [5.00000000e-01 4.99525235e-01 2.02491032e-04] [5.00000000e-01 5.00474765e-01 5.00202491e-01] [5.00000000e-01 4.99525235e-01 4.99797509e-01] [5.00000000e-01 5.00474765e-01 9.99797509e-01] [3.15032486e-35 9.99525302e-01 2.02513135e-04] [1.63121882e-35 4.74698268e-04 5.00202513e-01] [0.00000000e+00 9.99525302e-01 4.99797487e-01] [1.48879298e-33 4.74698268e-04 9.99797487e-01] [5.00000000e-01 4.99525302e-01 2.02513135e-04] [5.00000000e-01 5.00474698e-01 5.00202513e-01] [5.00000000e-01 4.99525302e-01 4.99797487e-01] [5.00000000e-01 5.00474698e-01 9.99797487e-01] [0.00000000e+00 1.23560111e-01 2.50000000e-01] [2.05142131e-36 8.76439889e-01 7.50000000e-01] [5.00000000e-01 6.23560111e-01 2.50000000e-01] [5.00000000e-01 3.76439889e-01 7.50000000e-01] [0.00000000e+00 7.75966527e-01 3.79855557e-01] [4.21444112e-35 2.24033473e-01 8.79855557e-01] [4.23339597e-35 7.75966527e-01 1.20144443e-01] [0.00000000e+00 2.24033473e-01 6.20144443e-01] [5.00000000e-01 2.75966527e-01 3.79855557e-01] [5.00000000e-01 7.24033473e-01 8.79855557e-01] [5.00000000e-01 2.75966527e-01 1.20144443e-01] [5.00000000e-01 7.24033473e-01 6.20144443e-01]] cellpar = Cell([[4.1187212029876035, -1.6434398224158596e-35, 0.0], [-2.1534719362409405e-34, 9.909362555046124, 0.0], [0.0, 0.0, 8.342353201947335]]) forces = [[ 1.11038150e-35 -5.10950370e-01 8.22619537e-31] [-1.11038150e-35 5.10950370e-01 -8.22619537e-31] [ 1.11038150e-35 -5.10950370e-01 8.22619537e-31] [-1.11038150e-35 5.10950370e-01 -8.22619537e-31] [-1.03791971e-28 -8.24460980e+03 4.11714865e+03] [-2.08121450e-28 8.24460980e+03 4.11714865e+03] [ 1.56135880e-28 -8.24460980e+03 -4.11714865e+03] [-1.79169303e-31 8.24460980e+03 -4.11714865e+03] [ 1.79169303e-31 -8.24460980e+03 4.11714865e+03] [-2.33797607e-29 8.24460980e+03 4.11714865e+03] [ 1.04150310e-28 -8.24460980e+03 -4.11714865e+03] [-1.79169303e-31 8.24460980e+03 -4.11714865e+03] [-1.30147339e-28 8.43991312e+03 -3.60219369e+03] [ 1.83413574e-31 -8.43991312e+03 -3.60219369e+03] [ 2.07758867e-28 8.43991312e+03 3.60219369e+03] [ 1.56140124e-28 -8.43991312e+03 3.60219369e+03] [-1.04154554e-28 8.43991312e+03 -3.60219369e+03] [ 1.83413574e-31 -8.43991312e+03 -3.60219369e+03] [ 5.18021566e-29 8.43991312e+03 3.60219369e+03] [ 1.56140124e-28 -8.43991312e+03 3.60219369e+03] [-3.96217522e-35 1.82322463e+00 1.68472481e-27] [ 3.96217522e-35 -1.82322463e+00 -1.68472481e-27] [-3.96217522e-35 1.82322463e+00 -1.68472481e-27] [ 3.96217522e-35 -1.82322463e+00 1.68472481e-27] [-1.01556264e-31 1.00991796e+00 8.71496115e-03] [ 1.01556264e-31 -1.00991796e+00 8.71496115e-03] [-2.19472238e-35 1.00991796e+00 -8.71496115e-03] [ 2.19472238e-35 -1.00991796e+00 -8.71496115e-03] [-1.01556264e-31 1.00991796e+00 8.71496115e-03] [ 1.01556264e-31 -1.00991796e+00 8.71496115e-03] [-2.19472238e-35 1.00991796e+00 -8.71496115e-03] [ 2.19472238e-35 -1.00991796e+00 -8.71496115e-03]] stress = [ 2.66763178e-01 8.15069838e-02 -3.50912327e-01 0.00000000e+00 0.00000000e+00 -4.94803401e-30] energy per atom = -9.70988699359538 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0. 0.28043604 0.25 ] [0. 0.81678213 0.43386671] [0. 0.44772365 0.61994119] [0. 0.70069426 0.25 ] [0. 0.37125094 0.43976338]] spacegroup = 63 cell = [[3.8458, 0, 0], [0, 10.116, 0], [0, 0, 10.2448]] ========================================= Step Time Energy fmax BFGS: 0 15:38:56 -118.163228 4.185380 BFGS: 1 15:38:56 -119.966573 4.169638 BFGS: 2 15:38:56 -121.542004 4.121505 BFGS: 3 15:38:56 -122.930735 4.049685 BFGS: 4 15:38:57 -124.162253 3.959369 BFGS: 5 15:38:57 -125.258307 3.854753 BFGS: 6 15:38:57 -126.246717 3.770291 BFGS: 7 15:38:57 -127.181220 3.701745 BFGS: 8 15:38:57 -128.074028 3.621619 BFGS: 9 15:38:57 -128.926374 3.529241 BFGS: 10 15:38:57 -129.734408 3.426147 BFGS: 11 15:38:57 -130.497282 3.313051 BFGS: 12 15:38:57 -131.215516 3.201164 BFGS: 13 15:38:57 -131.902417 3.137712 BFGS: 14 15:38:57 -132.562510 3.031965 BFGS: 15 15:38:57 -133.122995 2.767229 BFGS: 16 15:38:57 -133.596970 2.569183 BFGS: 17 15:38:57 -134.014256 2.394373 BFGS: 18 15:38:57 -134.384999 2.231354 BFGS: 19 15:38:57 -134.714352 2.077857 BFGS: 20 15:38:57 -135.008312 1.937589 BFGS: 21 15:38:57 -135.271263 1.798962 BFGS: 22 15:38:57 -135.507479 1.663024 BFGS: 23 15:38:57 -135.724864 1.544258 BFGS: 24 15:38:57 -135.928870 1.493567 BFGS: 25 15:38:57 -136.120582 1.396395 BFGS: 26 15:38:58 -136.303644 1.305866 BFGS: 27 15:38:58 -136.488957 1.266684 BFGS: 28 15:38:58 -136.677524 1.294988 BFGS: 29 15:38:58 -136.872953 1.347621 BFGS: 30 15:38:58 -137.081918 1.451827 BFGS: 31 15:38:58 -137.317007 1.610244 BFGS: 32 15:38:58 -137.588013 1.813975 BFGS: 33 15:38:58 -137.901496 2.021693 BFGS: 34 15:38:58 -138.256179 2.211222 BFGS: 35 15:38:58 -138.653661 2.379042 BFGS: 36 15:38:58 -139.094079 2.530302 BFGS: 37 15:38:58 -139.570706 2.670344 BFGS: 38 15:38:58 -140.076869 2.794580 BFGS: 39 15:38:58 -140.604224 2.899569 BFGS: 40 15:38:58 -141.144165 2.983550 BFGS: 41 15:38:58 -141.688759 3.045612 BFGS: 42 15:38:58 -142.230746 3.086574 BFGS: 43 15:38:58 -142.762892 3.100213 BFGS: 44 15:38:58 -143.278568 3.094082 BFGS: 45 15:38:58 -143.773842 3.069591 BFGS: 46 15:38:58 -144.246687 3.026079 BFGS: 47 15:38:59 -144.696026 2.964377 BFGS: 48 15:38:59 -145.121263 2.886029 BFGS: 49 15:38:59 -145.521825 2.795053 BFGS: 50 15:38:59 -145.896729 2.699715 BFGS: 51 15:38:59 -146.248295 2.601175 BFGS: 52 15:38:59 -146.578894 2.483122 BFGS: 53 15:38:59 -146.890387 2.357668 BFGS: 54 15:38:59 -147.185592 2.229315 BFGS: 55 15:38:59 -147.467164 2.098893 BFGS: 56 15:38:59 -147.737091 1.967122 BFGS: 57 15:39:00 -147.997011 1.834693 BFGS: 58 15:39:00 -148.248341 1.702155 BFGS: 59 15:39:00 -148.492406 1.571007 BFGS: 60 15:39:00 -148.730564 1.441654 BFGS: 61 15:39:00 -148.964100 1.314151 BFGS: 62 15:39:00 -149.194287 1.188772 BFGS: 63 15:39:00 -149.422358 1.066098 BFGS: 64 15:39:00 -149.649515 0.946563 BFGS: 65 15:39:01 -149.876995 0.831089 BFGS: 66 15:39:01 -150.105633 0.757717 BFGS: 67 15:39:01 -150.335855 0.732618 BFGS: 68 15:39:01 -150.562947 0.705378 BFGS: 69 15:39:01 -150.785539 0.727580 BFGS: 70 15:39:01 -151.005871 0.744927 BFGS: 71 15:39:01 -151.222601 0.750008 BFGS: 72 15:39:01 -151.436401 0.754905 BFGS: 73 15:39:01 -151.646944 0.754562 BFGS: 74 15:39:01 -151.852210 0.740653 BFGS: 75 15:39:01 -152.047901 0.706480 BFGS: 76 15:39:01 -152.234131 0.689930 BFGS: 77 15:39:01 -152.402700 0.733974 BFGS: 78 15:39:01 -152.548291 0.724151 BFGS: 79 15:39:01 -152.673727 0.710371 BFGS: 80 15:39:02 -152.798512 0.661667 BFGS: 81 15:39:02 -152.940893 0.799099 BFGS: 82 15:39:02 -153.093390 0.907839 BFGS: 83 15:39:02 -153.314610 0.994559 BFGS: 84 15:39:02 -153.629697 1.132310 BFGS: 85 15:39:02 -154.036506 1.353582 BFGS: 86 15:39:02 -154.522503 1.527782 BFGS: 87 15:39:02 -155.106453 1.627868 BFGS: 88 15:39:02 -155.805614 1.638240 BFGS: 89 15:39:02 -156.622358 1.869135 BFGS: 90 15:39:02 -157.562950 2.091077 BFGS: 91 15:39:02 -158.643499 2.327310 BFGS: 92 15:39:02 -159.895946 2.587964 BFGS: 93 15:39:02 -161.321202 2.844652 BFGS: 94 15:39:02 -162.922585 3.098273 BFGS: 95 15:39:02 -164.710785 3.335743 BFGS: 96 15:39:02 -166.685872 3.793702 BFGS: 97 15:39:02 -169.324305 4.652983 BFGS: 98 15:39:02 -171.854144 3.796771 BFGS: 99 15:39:02 -174.281535 4.291490 BFGS: 100 15:39:03 -177.061502 4.629728 BFGS: 101 15:39:03 -179.880247 7.062422 BFGS: 102 15:39:03 -182.712878 18.631385 BFGS: 103 15:39:03 -181.021947 755.973686 BFGS: 104 15:39:03 -185.825980 4.911369 BFGS: 105 15:39:03 -188.198082 14.729207 BFGS: 106 15:39:03 -190.562712 27.687823 BFGS: 107 15:39:03 -192.905241 42.110368 BFGS: 108 15:39:03 -195.238210 52.897953 BFGS: 109 15:39:03 -197.505535 65.349721 BFGS: 110 15:39:03 -199.682198 73.589834 BFGS: 111 15:39:04 -201.761792 81.065422 BFGS: 112 15:39:04 -203.881286 81.297392 BFGS: 113 15:39:04 -206.986317 65.757232 BFGS: 114 15:39:04 -209.776078 53.733316 BFGS: 115 15:39:04 -213.294140 35.047549 BFGS: 116 15:39:04 -216.405922 32.171376 BFGS: 117 15:39:04 -219.461987 30.689487 BFGS: 118 15:39:04 -222.214544 34.531670 BFGS: 119 15:39:04 -224.294978 41.092292 BFGS: 120 15:39:05 -225.996803 40.138000 BFGS: 121 15:39:05 -227.794097 25.072973 BFGS: 122 15:39:05 -229.435975 12.789310 BFGS: 123 15:39:05 -230.983514 12.584719 BFGS: 124 15:39:05 -232.453365 22.483791 BFGS: 125 15:39:05 -233.929528 29.240996 BFGS: 126 15:39:05 -235.491647 35.229211 BFGS: 127 15:39:05 -237.270668 44.924022 BFGS: 128 15:39:06 -239.502761 62.345841 BFGS: 129 15:39:06 -242.623954 76.662520 BFGS: 130 15:39:06 -245.420622 22.091562 BFGS: 131 15:39:06 -246.474028 65.167823 BFGS: 132 15:39:06 -249.154638 104.245907 BFGS: 133 15:39:06 -251.298503 251.604555 BFGS: 134 15:39:06 -253.677319 142.455455 BFGS: 135 15:39:06 -255.688182 124.587008 BFGS: 136 15:39:06 -257.514539 139.777946 BFGS: 137 15:39:07 -259.324690 130.477190 BFGS: 138 15:39:07 -260.770982 132.462761 BFGS: 139 15:39:07 -261.911337 120.706972 BFGS: 140 15:39:07 -262.862855 124.364115 BFGS: 141 15:39:07 -263.742554 109.288723 BFGS: 142 15:39:07 -264.598818 117.887649 BFGS: 143 15:39:07 -265.472983 114.588057 BFGS: 144 15:39:08 -266.345376 109.347040 BFGS: 145 15:39:08 -267.233940 108.504858 BFGS: 146 15:39:08 -268.162440 91.380513 BFGS: 147 15:39:08 -269.025423 185.289460 BFGS: 148 15:39:08 -270.206922 647.332051 BFGS: 149 15:39:08 -271.436357 214.216280 BFGS: 150 15:39:08 -272.562070 183.075112 BFGS: 151 15:39:08 -273.842116 161.085903 BFGS: 152 15:39:09 -275.421887 141.327514 BFGS: 153 15:39:09 -276.916712 127.905342 BFGS: 154 15:39:09 -278.213016 120.456793 BFGS: 155 15:39:09 -279.221115 121.046416 BFGS: 156 15:39:09 -280.152673 196.326355 BFGS: 157 15:39:09 -281.334014 127.435458 BFGS: 158 15:39:10 -282.272379 161.582794 BFGS: 159 15:39:10 -282.959509 124.346484 BFGS: 160 15:39:10 -283.528055 146.587787 BFGS: 161 15:39:10 -284.069379 136.637147 BFGS: 162 15:39:10 -284.583122 134.497772 BFGS: 163 15:39:10 -285.085657 131.966461 BFGS: 164 15:39:11 -285.582610 129.637702 BFGS: 165 15:39:11 -286.075968 127.520609 BFGS: 166 15:39:11 -286.565466 125.712805 BFGS: 167 15:39:11 -287.058515 124.372816 BFGS: 168 15:39:11 -287.561949 123.366906 BFGS: 169 15:39:11 -288.077270 122.565402 BFGS: 170 15:39:11 -288.604963 121.915519 BFGS: 171 15:39:11 -289.145132 121.378828 BFGS: 172 15:39:11 -289.697791 120.921265 BFGS: 173 15:39:11 -290.262960 120.517535 BFGS: 174 15:39:12 -290.840664 120.152347 BFGS: 175 15:39:12 -291.430889 119.824621 BFGS: 176 15:39:12 -292.033740 119.534319 BFGS: 177 15:39:12 -292.649246 119.290058 BFGS: 178 15:39:12 -293.277401 119.109938 BFGS: 179 15:39:12 -293.918322 119.006166 BFGS: 180 15:39:12 -294.563204 118.984051 BFGS: 181 15:39:12 -295.187523 119.033596 BFGS: 182 15:39:13 -295.794590 119.130661 BFGS: 183 15:39:13 -296.387351 119.255161 BFGS: 184 15:39:13 -296.968709 119.385786 BFGS: 185 15:39:13 -297.541531 119.504596 BFGS: 186 15:39:13 -298.108848 119.603494 BFGS: 187 15:39:13 -298.675111 119.706324 BFGS: 188 15:39:13 -299.240746 119.794755 BFGS: 189 15:39:13 -299.804933 119.903143 BFGS: 190 15:39:14 -300.367349 120.055933 BFGS: 191 15:39:14 -300.928308 120.266364 BFGS: 192 15:39:14 -301.488801 120.536720 BFGS: 193 15:39:14 -302.050449 120.860234 BFGS: 194 15:39:14 -302.615268 121.226467 BFGS: 195 15:39:14 -303.185168 121.634014 BFGS: 196 15:39:14 -303.762195 122.091286 BFGS: 197 15:39:14 -304.352961 122.399690 BFGS: 198 15:39:14 -304.958680 122.555073 BFGS: 199 15:39:14 -305.578273 122.645828 BFGS: 200 15:39:14 -306.210776 122.733668 BFGS: 201 15:39:14 -306.855220 122.860068 BFGS: 202 15:39:15 -307.510546 123.053110 BFGS: 203 15:39:15 -308.175529 123.334265 BFGS: 204 15:39:15 -308.849008 123.715573 BFGS: 205 15:39:15 -309.529793 124.204122 BFGS: 206 15:39:15 -310.216724 124.803702 BFGS: 207 15:39:15 -310.908637 125.516656 BFGS: 208 15:39:15 -311.604320 126.345496 BFGS: 209 15:39:15 -312.302508 127.293444 BFGS: 210 15:39:15 -313.001871 128.365035 BFGS: 211 15:39:15 -313.700981 129.567727 BFGS: 212 15:39:15 -314.398310 130.912887 BFGS: 213 15:39:15 -315.092326 132.412507 BFGS: 214 15:39:15 -315.781461 134.080339 BFGS: 215 15:39:16 -316.464154 135.931021 BFGS: 216 15:39:16 -317.139019 137.972656 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15:39:49 -414.898006 587.251830 BFGS: 533 15:39:49 -414.645761 8037.935011 BFGS: 534 15:39:49 -415.577720 1111.792115 BFGS: 535 15:39:49 -415.253523 6853.948634 BFGS: 536 15:39:49 -415.620278 660.911214 BFGS: 537 15:39:49 -415.631537 361.056567 BFGS: 538 15:39:49 -415.660515 287.169177 BFGS: 539 15:39:49 -415.739874 371.654548 BFGS: 540 15:39:50 -415.823746 847.872963 BFGS: 541 15:39:50 -415.824504 2281.754306 BFGS: 542 15:39:50 -415.886999 1122.332940 BFGS: 543 15:39:50 -415.792831 17881.753573 BFGS: 544 15:39:50 -415.882019 1364.184469 BFGS: 545 15:39:50 -415.855194 2469.747793 BFGS: 546 15:39:50 -415.914365 415.703180 BFGS: 547 15:39:50 -415.917241 379.738587 BFGS: 548 15:39:50 -415.945084 193.236333 BFGS: 549 15:39:50 -415.951739 206.578129 BFGS: 550 15:39:50 -415.955682 221.561324 BFGS: 551 15:39:51 -415.956895 207.623349 BFGS: 552 15:39:51 -415.957871 159.643966 BFGS: 553 15:39:51 -415.958481 90.519287 BFGS: 554 15:39:51 -415.958965 25.223665 BFGS: 555 15:39:51 -415.959360 43.937717 BFGS: 556 15:39:51 -415.960020 122.049752 BFGS: 557 15:39:51 -415.960098 77.224288 BFGS: 558 15:39:51 -415.960317 59.956249 BFGS: 559 15:39:51 -415.960957 69.668117 BFGS: 560 15:39:51 -415.961801 128.662406 BFGS: 561 15:39:51 -415.966110 691.650148 BFGS: 562 15:39:52 -415.913682 3001.309867 BFGS: 563 15:39:52 -403.579372 14532.369991 BFGS: 564 15:39:52 -404.171179 6362.663405 BFGS: 565 15:39:52 -406.414654 7308.175335 BFGS: 566 15:39:52 -415.422442 1767.647538 BFGS: 567 15:39:52 -417.263770 2959.016026 BFGS: 568 15:39:52 -417.978342 2643.037409 BFGS: 569 15:39:52 -419.547043 3157.646655 BFGS: 570 15:39:52 -420.191066 3162.096198 BFGS: 571 15:39:52 -420.662083 3721.341177 BFGS: 572 15:39:52 -420.812735 3211.014245 BFGS: 573 15:39:52 -421.284685 241.351521 BFGS: 574 15:39:52 -421.318609 274.951808 BFGS: 575 15:39:52 -421.374629 293.345990 BFGS: 576 15:39:52 -421.460536 705.722290 BFGS: 577 15:39:52 -420.595403 11644.603770 BFGS: 578 15:39:52 -414.383697 14429.599796 BFGS: 579 15:39:52 -420.106099 3149.281301 BFGS: 580 15:39:53 -421.406599 1110.671745 BFGS: 581 15:39:53 -421.786549 1132.713865 BFGS: 582 15:39:53 -422.546883 1999.558593 BFGS: 583 15:39:53 -424.127178 1439.305863 BFGS: 584 15:39:53 -424.298026 1315.341265 BFGS: 585 15:39:53 -424.550815 1105.757352 BFGS: 586 15:39:53 -424.640255 661.829535 BFGS: 587 15:39:53 -424.688654 1178.694115 BFGS: 588 15:39:53 -424.745091 1070.800358 BFGS: 589 15:39:53 -424.855425 480.011134 BFGS: 590 15:39:53 -424.914508 421.803371 BFGS: 591 15:39:53 -424.951405 53.133664 BFGS: 592 15:39:53 -424.958928 36.454926 BFGS: 593 15:39:53 -424.959595 28.339650 BFGS: 594 15:39:53 -424.960883 81.042100 BFGS: 595 15:39:53 -424.965725 190.822459 BFGS: 596 15:39:53 -424.971963 224.284516 BFGS: 597 15:39:54 -424.976918 130.653586 BFGS: 598 15:39:54 -424.978158 31.696409 BFGS: 599 15:39:54 -424.978303 6.347629 BFGS: 600 15:39:54 -424.978314 6.922909 BFGS: 601 15:39:54 -424.978320 6.424832 BFGS: 602 15:39:54 -424.978323 6.022596 BFGS: 603 15:39:54 -424.978325 5.652091 BFGS: 604 15:39:54 -424.978330 5.183867 BFGS: 605 15:39:54 -424.978343 4.754479 BFGS: 606 15:39:54 -424.978377 5.911696 BFGS: 607 15:39:55 -424.978467 12.217869 BFGS: 608 15:39:55 -424.978711 22.366055 BFGS: 609 15:39:55 -424.979360 38.643796 BFGS: 610 15:39:55 -424.981074 65.980083 BFGS: 611 15:39:55 -424.985540 117.411634 BFGS: 612 15:39:55 -424.996324 284.619984 BFGS: 613 15:39:56 -424.931806 8207.488690 BFGS: 614 15:39:56 -424.558052 6662.997412 BFGS: 615 15:39:56 -424.513058 888.450117 BFGS: 616 15:39:56 -424.671044 864.945271 BFGS: 617 15:39:56 -424.813425 962.056314 BFGS: 618 15:39:56 -424.840979 1097.475086 BFGS: 619 15:39:57 -424.844639 1135.077128 BFGS: 620 15:39:57 -424.850975 1192.662078 BFGS: 621 15:39:57 -424.865205 1309.143355 BFGS: 622 15:39:57 -424.918261 900.702908 BFGS: 623 15:39:57 -423.892805 5429.260207 BFGS: 624 15:39:57 -414.516622 24117.644381 BFGS: 625 15:39:57 -419.316839 10629.600850 BFGS: 626 15:39:57 -421.128531 7149.497820 BFGS: 627 15:39:57 -407.639196 6322.994556 BFGS: 628 15:39:57 -408.059065 6088.892608 BFGS: 629 15:39:58 -408.755128 5737.936188 BFGS: 630 15:39:58 -409.530044 5315.991283 BFGS: 631 15:39:58 -410.332317 5096.448849 BFGS: 632 15:39:58 -411.185079 5616.299534 BFGS: 633 15:39:58 -412.115114 5836.395236 BFGS: 634 15:39:58 -413.232283 5587.480411 BFGS: 635 15:39:59 -414.729224 4859.643118 BFGS: 636 15:39:59 -416.241682 2977.006480 BFGS: 637 15:39:59 -416.774972 2503.635654 BFGS: 638 15:39:59 -417.043131 2236.764539 BFGS: 639 15:39:59 -417.273426 1925.158354 BFGS: 640 15:39:59 -417.453830 1576.696074 BFGS: 641 15:39:59 -417.594908 1208.461146 BFGS: 642 15:39:59 -417.699654 890.301436 BFGS: 643 15:39:59 -417.760538 631.797319 BFGS: 644 15:39:59 -417.776662 516.389214 BFGS: 645 15:40:00 -417.784863 444.485727 BFGS: 646 15:40:00 -417.793442 392.685784 BFGS: 647 15:40:00 -417.806468 365.914364 BFGS: 648 15:40:00 -417.825864 375.197291 BFGS: 649 15:40:00 -417.850414 413.612440 BFGS: 650 15:40:00 -417.890535 582.202628 BFGS: 651 15:40:00 -417.961891 611.956356 BFGS: 652 15:40:00 -418.540418 3504.211545 BFGS: 653 15:40:00 -415.464744 6118.142601 BFGS: 654 15:40:01 -413.375068 17643.864493 BFGS: 655 15:40:01 -416.393382 3529.949250 BFGS: 656 15:40:01 -417.063752 3484.747614 BFGS: 657 15:40:01 -417.686736 2750.790442 BFGS: 658 15:40:01 -418.079368 1282.847177 BFGS: 659 15:40:01 -418.141024 650.706032 BFGS: 660 15:40:01 -418.186702 333.691744 BFGS: 661 15:40:02 -418.225727 332.035053 BFGS: 662 15:40:02 -418.232948 325.296117 BFGS: 663 15:40:02 -418.243799 319.160610 BFGS: 664 15:40:02 -418.267978 432.997216 BFGS: 665 15:40:02 -418.326024 921.177176 BFGS: 666 15:40:02 -418.408972 1096.839135 BFGS: 667 15:40:02 -418.167633 7207.426844 BFGS: 668 15:40:02 -418.431369 3297.985550 BFGS: 669 15:40:02 -415.728060 12714.756126 BFGS: 670 15:40:02 -418.575387 2114.946501 BFGS: 671 15:40:03 -418.591692 2236.808533 BFGS: 672 15:40:03 -418.643181 390.924793 BFGS: 673 15:40:03 -418.655992 369.746682 BFGS: 674 15:40:03 -418.747031 471.376076 BFGS: 675 15:40:03 -418.768833 892.690816 BFGS: 676 15:40:03 -418.729971 10810.693593 BFGS: 677 15:40:03 -418.785670 3551.694676 BFGS: 678 15:40:03 -418.779826 1060.119557 BFGS: 679 15:40:03 -418.797980 201.625432 Minimization stalled after 680 steps. Maximum force component: 180.43048999825868 eV/Angstrom Maximum stress component: 0.015848176320197215 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', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 5.10262946e-01 2.50000000e-01] [0.00000000e+00 4.89737054e-01 7.50000000e-01] [5.00000000e-01 1.02629457e-02 2.50000000e-01] [5.00000000e-01 9.89737054e-01 7.50000000e-01] [1.29171406e-30 4.99959270e-01 4.99997313e-01] [5.00478583e-31 5.00040730e-01 9.99997313e-01] [1.85931278e-31 4.99959270e-01 2.68682560e-06] [6.90997795e-31 5.00040730e-01 5.00002687e-01] [5.00000000e-01 9.99959270e-01 4.99997313e-01] [5.00000000e-01 4.07303710e-05 9.99997313e-01] [5.00000000e-01 9.99959270e-01 2.68682560e-06] [5.00000000e-01 4.07303710e-05 5.00002687e-01] [0.00000000e+00 5.00040526e-01 5.00002231e-01] [6.17370147e-33 4.99959474e-01 2.23086925e-06] [2.40586959e-35 5.00040526e-01 9.99997769e-01] [1.59340096e-35 4.99959474e-01 4.99997769e-01] [5.00000000e-01 4.05258190e-05 5.00002231e-01] [5.00000000e-01 9.99959474e-01 2.23086925e-06] [5.00000000e-01 4.05258190e-05 9.99997769e-01] [5.00000000e-01 9.99959474e-01 4.99997769e-01] [6.11352718e-33 4.89817440e-01 2.50000000e-01] [0.00000000e+00 5.10182560e-01 7.50000000e-01] [5.00000000e-01 9.89817440e-01 2.50000000e-01] [5.00000000e-01 1.01825603e-02 7.50000000e-01] [2.57323060e-36 1.66004607e-01 4.35234756e-01] [1.45610001e-35 8.33995393e-01 9.35234756e-01] [0.00000000e+00 1.66004607e-01 6.47652437e-02] [0.00000000e+00 8.33995393e-01 5.64765244e-01] [5.00000000e-01 6.66004607e-01 4.35234756e-01] [5.00000000e-01 3.33995393e-01 9.35234756e-01] [5.00000000e-01 6.66004607e-01 6.47652437e-02] [5.00000000e-01 3.33995393e-01 5.64765244e-01]] cellpar = Cell([[4.261275955142572, -8.166185291839913e-36, 0.0], [3.973956111785294e-35, 7.330533326039802, 0.0], [0.0, 0.0, 9.166857204685996]]) forces = [[-5.25244311e-32 -2.76269300e-02 0.00000000e+00] [ 5.25244311e-32 2.76269300e-02 0.00000000e+00] [-5.25244311e-32 -2.76269300e-02 0.00000000e+00] [ 1.49768376e-37 2.76269300e-02 0.00000000e+00] [-1.74800719e-27 1.64960128e+02 1.46223606e+02] [-8.60558720e-28 -1.64960128e+02 1.46223606e+02] [-8.60556932e-28 1.64960128e+02 -1.46223606e+02] [-8.94265504e-34 -1.64960128e+02 -1.46223606e+02] [-1.82868449e-27 1.64960128e+02 1.46223606e+02] [-8.60558720e-28 -1.64960128e+02 1.46223606e+02] [-8.60556932e-28 1.64960128e+02 -1.46223606e+02] [-8.94265504e-34 -1.64960128e+02 -1.46223606e+02] [-8.60556922e-28 1.66686590e+02 1.80430490e+02] [-9.03624829e-34 -1.66686590e+02 1.80430490e+02] [ 9.03624829e-34 1.66686590e+02 -1.80430490e+02] [ 1.25049719e-27 -1.66686590e+02 -1.80430490e+02] [-8.60556922e-28 1.66686590e+02 1.80430490e+02] [ 8.60556922e-28 -1.66686590e+02 1.80430490e+02] [-8.60556922e-28 1.66686590e+02 -1.80430490e+02] [ 7.52987194e-28 -1.66686590e+02 -1.80430490e+02] [ 2.17314792e-36 4.00868374e-01 3.70246414e-27] [-2.17314792e-36 -4.00868374e-01 -3.70246414e-27] [ 2.17314792e-36 4.00868374e-01 0.00000000e+00] [-2.17314792e-36 -4.00868374e-01 0.00000000e+00] [ 4.20192179e-31 -3.82170329e-01 7.08798079e-02] [ 2.07178393e-36 3.82170329e-01 7.08798079e-02] [-2.07178393e-36 -3.82170329e-01 -7.08798079e-02] [ 2.07178393e-36 3.82170329e-01 -7.08798079e-02] [ 4.20192179e-31 -3.82170329e-01 7.08798079e-02] [ 4.20196323e-31 3.82170329e-01 7.08798079e-02] [-2.07178393e-36 -3.82170329e-01 -7.08798079e-02] [ 2.07178393e-36 3.82170329e-01 -7.08798079e-02]] stress = [-6.07127608e-03 -1.58481763e-02 -3.68633196e-03 0.00000000e+00 0.00000000e+00 8.08118522e-31] energy per atom = -13.087436866888693 ===============================================