element(s): ['O', 'Ti'] AFLOW prototype label: A7B4_aP22_2_7i_4i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['7.0437', '0.87958033', '1.5489161', '104.9742', '87.4446', '109.1536', '0.10262315', '0.87069429', '0.016130123', '0.28574781', '0.44340703', '0.92274217', '0.49696571', '0.11056999', '0.91153849', '0.60276538', '0.71077027', '0.8357933', '0.80018034', '0.43333098', '0.80453621', '0.99740087', '0.9876442', '0.7494877', '0.15260952', '0.65821592', '0.78977325', '0.91563461', '0.80414119', '0.85833428', '0.36330679', '0.78590709', '0.90970392', '0.51992973', '0.37126511', '0.83704181', '0.013981919', '0.31780342', '0.83624539'] Parameter values for parameter set 1: ['5.7461', '1.2251788', '1.2812864', '62.3033', '70.9042', '75.3119', '0.90340224', '0.034960035', '0.34880716', '0.41597117', '0.12371184', '0.2351778', '0.13882454', '0.15872487', '0.91225933', '0.6610028', '0.26367061', '0.79503249', '0.47467971', '0.32615379', '0.48660351', '0.95353935', '0.39749601', '0.37741941', '0.69120996', '0.45740626', '0.081402254', '0.77631219', '0.15540706', '0.074817353', '0.77713452', '0.11300749', '0.59309379', '0.30021859', '0.42989512', '0.23317095', '0.31250905', '0.39769203', '0.7346547'] Parameter values for parameter set 2: ['5.6586', '1.195384', '2.0951472', '98.15', '86.6621', '105.5247', '0.094947819', '0.84670575', '0.98661931', '0.55806074', '0.81859301', '0.056346683', '0.87276614', '0.53819515', '0.10615909', '0.29595614', '0.42879962', '0.11819207', '0.52752196', '0.19846009', '0.21827623', '0.99576091', '0.036123859', '0.20964443', '0.57235345', '0.73970636', '0.27799887', '0.1920895', '0.12191137', '0.085429436', '0.21043973', '0.64207915', '0.042745562', '0.58934333', '0.48141207', '0.19559846', '0.66361764', '0.96425516', '0.19853512'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.10262315 0.87069429 0.01613012] [0.28574781 0.44340703 0.92274217] [0.49696571 0.11056999 0.91153849] [0.60276538 0.71077027 0.8357933 ] [0.80018034 0.43333098 0.80453621] [0.99740087 0.9876442 0.7494877 ] [0.15260952 0.65821592 0.78977325] [0.91563461 0.80414119 0.85833428] [0.36330679 0.78590709 0.90970392] [0.51992973 0.37126511 0.83704181] [0.01398192 0.31780342 0.83624539]] spacegroup = 2 cell = [[7.0437, 0, 0], [-2.0327544048098, 5.852531911893, 0], [0.48643072461223, -2.8152423344782, 10.529391139012]] ========================================= Step Time Energy fmax BFGS: 0 17:05:18 -52.485764 3.0603 BFGS: 1 17:05:18 -53.744529 3.0616 BFGS: 2 17:05:18 -55.054733 3.0711 BFGS: 3 17:05:18 -56.224363 2.9618 BFGS: 4 17:05:18 -57.236181 2.7846 BFGS: 5 17:05:18 -58.138114 2.6701 BFGS: 6 17:05:18 -58.964717 2.6588 BFGS: 7 17:05:18 -59.733297 2.5730 BFGS: 8 17:05:18 -60.453851 2.4618 BFGS: 9 17:05:18 -61.149722 2.3618 BFGS: 10 17:05:18 -61.826397 2.2551 BFGS: 11 17:05:18 -62.482342 2.1115 BFGS: 12 17:05:18 -63.118220 1.9438 BFGS: 13 17:05:18 -63.743354 1.8464 BFGS: 14 17:05:18 -64.343891 1.7782 BFGS: 15 17:05:18 -64.915951 1.7254 BFGS: 16 17:05:18 -65.461246 1.6811 BFGS: 17 17:05:18 -65.979749 1.6338 BFGS: 18 17:05:18 -66.474150 1.5726 BFGS: 19 17:05:18 -66.949913 1.5001 BFGS: 20 17:05:18 -67.410622 1.5014 BFGS: 21 17:05:18 -67.858621 1.5140 BFGS: 22 17:05:18 -68.298071 1.5329 BFGS: 23 17:05:18 -68.727421 1.5640 BFGS: 24 17:05:18 -69.147885 1.6160 BFGS: 25 17:05:18 -69.561925 1.6545 BFGS: 26 17:05:18 -69.964932 1.7060 BFGS: 27 17:05:18 -70.362261 1.7886 BFGS: 28 17:05:19 -70.751149 1.8573 BFGS: 29 17:05:19 -71.131395 1.9153 BFGS: 30 17:05:19 -71.502871 1.9631 BFGS: 31 17:05:19 -71.861588 1.9958 BFGS: 32 17:05:19 -72.207193 2.0228 BFGS: 33 17:05:19 -72.544116 2.0444 BFGS: 34 17:05:19 -72.879752 2.0958 BFGS: 35 17:05:19 -73.215773 2.1450 BFGS: 36 17:05:19 -73.558018 2.1851 BFGS: 37 17:05:19 -73.927541 2.2688 BFGS: 38 17:05:19 -74.359118 2.3944 BFGS: 39 17:05:19 -74.876223 2.5097 BFGS: 40 17:05:19 -75.486741 2.6797 BFGS: 41 17:05:19 -76.253546 3.2486 BFGS: 42 17:05:19 -77.222767 2.7734 BFGS: 43 17:05:19 -77.941326 2.8973 BFGS: 44 17:05:19 -78.896536 3.1455 BFGS: 45 17:05:19 -79.953205 3.5867 BFGS: 46 17:05:19 -81.202309 4.3201 BFGS: 47 17:05:19 -82.528099 3.8380 BFGS: 48 17:05:19 -83.804379 4.6893 BFGS: 49 17:05:19 -85.404701 5.2125 BFGS: 50 17:05:19 -87.074927 4.8662 BFGS: 51 17:05:19 -88.600714 4.6073 BFGS: 52 17:05:19 -90.053861 4.5648 BFGS: 53 17:05:19 -91.517274 4.6129 BFGS: 54 17:05:19 -93.043960 5.3298 BFGS: 55 17:05:19 -94.280484 4.5742 BFGS: 56 17:05:19 -95.547446 4.5270 BFGS: 57 17:05:19 -96.898958 4.4172 BFGS: 58 17:05:19 -98.088690 4.5556 BFGS: 59 17:05:19 -99.199173 4.5915 BFGS: 60 17:05:19 -100.303157 4.7141 BFGS: 61 17:05:19 -101.556371 5.3592 BFGS: 62 17:05:19 -102.829282 6.6895 BFGS: 63 17:05:19 -103.972635 7.9805 BFGS: 64 17:05:19 -104.995191 7.0045 BFGS: 65 17:05:19 -106.007909 7.8334 BFGS: 66 17:05:19 -107.016993 8.1570 BFGS: 67 17:05:19 -108.006733 8.3057 BFGS: 68 17:05:19 -108.962764 8.4573 BFGS: 69 17:05:20 -109.914138 8.4711 BFGS: 70 17:05:20 -110.843365 8.4919 BFGS: 71 17:05:20 -111.960662 6.3282 BFGS: 72 17:05:20 -113.040745 6.1598 BFGS: 73 17:05:20 -114.455626 6.4408 BFGS: 74 17:05:20 -115.982618 7.7745 BFGS: 75 17:05:20 -117.473326 6.8552 BFGS: 76 17:05:20 -118.205327 15.0178 BFGS: 77 17:05:20 -118.822466 8.4634 BFGS: 78 17:05:20 -119.955790 7.8083 BFGS: 79 17:05:20 -121.061062 7.8675 BFGS: 80 17:05:20 -122.142170 7.8479 BFGS: 81 17:05:20 -123.173819 7.8088 BFGS: 82 17:05:20 -124.130652 8.0168 BFGS: 83 17:05:20 -125.511614 8.2212 BFGS: 84 17:05:20 -126.749751 8.4253 BFGS: 85 17:05:20 -127.689104 10.9179 BFGS: 86 17:05:20 -128.832818 9.5200 BFGS: 87 17:05:20 -129.918125 8.7998 BFGS: 88 17:05:20 -130.991535 8.4161 BFGS: 89 17:05:20 -132.074049 8.1886 BFGS: 90 17:05:20 -133.171290 7.8823 BFGS: 91 17:05:20 -134.290692 7.5485 BFGS: 92 17:05:20 -135.430024 7.6113 BFGS: 93 17:05:20 -136.580302 7.6777 BFGS: 94 17:05:20 -137.738876 7.7439 BFGS: 95 17:05:20 -138.933367 7.8070 BFGS: 96 17:05:20 -140.187819 7.8935 BFGS: 97 17:05:20 -141.418998 7.9947 BFGS: 98 17:05:20 -142.594955 8.1326 BFGS: 99 17:05:20 -143.728724 8.2641 BFGS: 100 17:05:20 -144.832254 8.4253 BFGS: 101 17:05:20 -145.914232 8.5624 BFGS: 102 17:05:20 -146.984543 8.7277 BFGS: 103 17:05:20 -148.048685 8.8332 BFGS: 104 17:05:20 -149.109558 8.9295 BFGS: 105 17:05:20 -150.160248 8.9712 BFGS: 106 17:05:20 -151.188087 9.0330 BFGS: 107 17:05:20 -152.196560 9.0610 BFGS: 108 17:05:20 -153.215940 9.1126 BFGS: 109 17:05:20 -154.288751 9.1617 BFGS: 110 17:05:20 -155.774704 9.3796 BFGS: 111 17:05:21 -157.455649 9.6896 BFGS: 112 17:05:21 -158.956390 9.6586 BFGS: 113 17:05:21 -160.418583 9.7938 BFGS: 114 17:05:21 -161.802510 9.6488 BFGS: 115 17:05:21 -163.191233 9.1451 BFGS: 116 17:05:21 -164.482935 9.2038 BFGS: 117 17:05:21 -165.687305 9.8520 BFGS: 118 17:05:21 -166.836234 10.3454 BFGS: 119 17:05:21 -168.113643 10.8692 BFGS: 120 17:05:21 -169.486643 12.6133 BFGS: 121 17:05:21 -171.082160 14.5186 BFGS: 122 17:05:21 -172.121894 12.2290 BFGS: 123 17:05:21 -173.925653 12.2756 BFGS: 124 17:05:21 -175.676100 12.1514 BFGS: 125 17:05:21 -176.030783 18.0454 BFGS: 126 17:05:21 -178.236647 18.5142 BFGS: 127 17:05:21 -180.006463 22.9171 BFGS: 128 17:05:21 -181.769440 19.4029 BFGS: 129 17:05:21 -183.370432 18.8048 BFGS: 130 17:05:21 -184.949246 18.0141 BFGS: 131 17:05:21 -186.427962 16.7839 BFGS: 132 17:05:21 -187.911596 18.2729 BFGS: 133 17:05:21 -189.286151 27.0862 BFGS: 134 17:05:21 -191.153995 26.5840 BFGS: 135 17:05:21 -191.726082 40.3774 BFGS: 136 17:05:21 -193.424688 70.9828 BFGS: 137 17:05:21 -194.820776 48.2804 BFGS: 138 17:05:21 -196.079041 12.4531 BFGS: 139 17:05:21 -197.372528 56.9345 BFGS: 140 17:05:21 -198.433517 46.2683 BFGS: 141 17:05:21 -199.066481 87.6221 BFGS: 142 17:05:21 -200.146999 86.9580 BFGS: 143 17:05:21 -201.273378 44.9793 BFGS: 144 17:05:21 -202.410501 41.5875 BFGS: 145 17:05:21 -203.968634 32.3245 BFGS: 146 17:05:21 -205.441519 28.4975 BFGS: 147 17:05:21 -206.842540 26.9499 BFGS: 148 17:05:21 -208.219479 25.6895 BFGS: 149 17:05:21 -209.651946 24.4911 BFGS: 150 17:05:21 -211.074165 22.9051 BFGS: 151 17:05:21 -212.425372 21.3441 BFGS: 152 17:05:21 -213.877075 21.7034 BFGS: 153 17:05:21 -215.360261 32.0801 BFGS: 154 17:05:21 -216.833465 61.5495 BFGS: 155 17:05:21 -217.883032 137.8074 BFGS: 156 17:05:21 -218.946852 37.4211 BFGS: 157 17:05:21 -220.152231 35.1507 BFGS: 158 17:05:21 -221.127515 60.0098 BFGS: 159 17:05:21 -222.005181 47.8482 BFGS: 160 17:05:21 -222.982242 50.3240 BFGS: 161 17:05:22 -223.984956 51.0525 BFGS: 162 17:05:22 -224.996072 50.8030 BFGS: 163 17:05:22 -225.997162 50.3119 BFGS: 164 17:05:22 -226.992993 50.6050 BFGS: 165 17:05:22 -227.959071 51.1971 BFGS: 166 17:05:22 -228.922087 53.7423 BFGS: 167 17:05:22 -229.915152 57.7993 BFGS: 168 17:05:22 -230.976641 60.1464 BFGS: 169 17:05:22 -232.025546 96.5128 BFGS: 170 17:05:22 -233.176999 61.9056 BFGS: 171 17:05:22 -234.264966 52.3581 BFGS: 172 17:05:22 -235.305625 64.6644 BFGS: 173 17:05:22 -236.178903 149.9746 BFGS: 174 17:05:22 -237.008940 117.0014 BFGS: 175 17:05:22 -237.716292 169.8480 BFGS: 176 17:05:22 -238.533252 60.3951 BFGS: 177 17:05:22 -239.401526 83.8579 BFGS: 178 17:05:22 -240.358688 98.3700 BFGS: 179 17:05:22 -241.290304 57.0714 BFGS: 180 17:05:22 -242.164108 65.8880 BFGS: 181 17:05:22 -242.948538 196.7456 BFGS: 182 17:05:22 -243.565838 120.6237 BFGS: 183 17:05:22 -244.485987 159.9250 BFGS: 184 17:05:22 -245.460612 179.9082 BFGS: 185 17:05:22 -246.349669 191.0895 BFGS: 186 17:05:22 -247.158572 127.9699 BFGS: 187 17:05:22 -247.901212 228.6214 BFGS: 188 17:05:22 -248.395496 941.2698 BFGS: 189 17:05:22 -249.034348 369.3151 BFGS: 190 17:05:22 -249.614034 445.4558 BFGS: 191 17:05:22 -250.303007 476.5517 BFGS: 192 17:05:22 -250.732586 583.7137 BFGS: 193 17:05:22 -249.473556 2957.4616 BFGS: 194 17:05:22 -247.989141 689.7199 BFGS: 195 17:05:22 -246.593893 374.5780 BFGS: 196 17:05:22 -245.518596 385.8866 BFGS: 197 17:05:22 -248.198445 687.2177 BFGS: 198 17:05:22 -247.653554 298.1225 BFGS: 199 17:05:22 -248.721376 473.6647 BFGS: 200 17:05:22 -249.481584 202.9250 BFGS: 201 17:05:22 -251.082419 268.1182 BFGS: 202 17:05:22 -249.677509 313.4674 BFGS: 203 17:05:22 -251.927506 254.3981 BFGS: 204 17:05:23 -251.971885 591.6861 BFGS: 205 17:05:23 -252.671933 217.1393 BFGS: 206 17:05:23 -252.413457 414.1522 BFGS: 207 17:05:23 -253.180057 339.4342 BFGS: 208 17:05:23 -252.216500 458.4004 BFGS: 209 17:05:23 -253.415699 244.1754 BFGS: 210 17:05:23 -252.984423 413.5675 BFGS: 211 17:05:23 -253.211315 344.9425 BFGS: 212 17:05:23 -252.707492 632.7129 BFGS: 213 17:05:23 -253.667397 426.2420 BFGS: 214 17:05:23 -251.945529 350.7451 BFGS: 215 17:05:23 -252.843829 280.7575 BFGS: 216 17:05:23 -254.018691 369.0357 BFGS: 217 17:05:23 -253.743136 187.7436 BFGS: 218 17:05:23 -254.360987 387.9769 BFGS: 219 17:05:23 -254.210920 625.9807 BFGS: 220 17:05:23 -254.886070 420.8411 BFGS: 221 17:05:23 -254.639760 428.9281 BFGS: 222 17:05:23 -255.221517 101.2439 BFGS: 223 17:05:23 -255.434328 376.9995 BFGS: 224 17:05:23 -255.444489 2683.0947 BFGS: 225 17:05:23 -253.904784 1237.0452 BFGS: 226 17:05:23 -253.917461 2127.2096 BFGS: 227 17:05:23 -254.476306 1728.4927 BFGS: 228 17:05:23 -253.939194 1603.1250 BFGS: 229 17:05:23 -254.062211 528.8475 BFGS: 230 17:05:23 -254.204648 713.5284 BFGS: 231 17:05:23 -254.601366 560.5492 BFGS: 232 17:05:23 -255.182131 258.9490 BFGS: 233 17:05:23 -255.408915 304.0552 BFGS: 234 17:05:23 -255.687734 170.7324 BFGS: 235 17:05:23 -255.932839 257.2373 BFGS: 236 17:05:23 -256.117740 416.7070 BFGS: 237 17:05:23 -256.598930 494.6841 BFGS: 238 17:05:23 -254.732512 1733.6858 BFGS: 239 17:05:23 -256.345131 1599.2948 BFGS: 240 17:05:23 -254.905338 1008.9296 BFGS: 241 17:05:23 -255.050530 462.4658 BFGS: 242 17:05:23 -255.614291 217.1506 BFGS: 243 17:05:23 -255.850298 251.4406 BFGS: 244 17:05:23 -256.256499 839.5025 BFGS: 245 17:05:24 -252.711188 1573.5875 BFGS: 246 17:05:24 -253.063748 1539.9733 BFGS: 247 17:05:24 -251.983909 944.7982 BFGS: 248 17:05:24 -253.834896 669.5972 BFGS: 249 17:05:24 -254.610856 927.0781 BFGS: 250 17:05:24 -254.903969 1123.9221 BFGS: 251 17:05:24 -255.374495 896.6743 BFGS: 252 17:05:24 -255.937445 453.2781 BFGS: 253 17:05:24 -256.132091 657.5252 BFGS: 254 17:05:24 -256.201279 579.9297 BFGS: 255 17:05:24 -256.264503 403.3828 BFGS: 256 17:05:24 -256.345058 425.4166 BFGS: 257 17:05:24 -256.513940 515.2789 BFGS: 258 17:05:24 -256.635794 483.4516 BFGS: 259 17:05:24 -256.743565 419.3918 BFGS: 260 17:05:24 -256.843534 368.2862 BFGS: 261 17:05:24 -256.923783 370.7992 BFGS: 262 17:05:24 -257.009223 406.6277 BFGS: 263 17:05:24 -257.098492 420.6600 BFGS: 264 17:05:24 -257.184947 421.8641 BFGS: 265 17:05:24 -257.271675 416.0749 BFGS: 266 17:05:24 -257.360562 410.3869 BFGS: 267 17:05:24 -257.454398 406.4947 BFGS: 268 17:05:24 -257.553964 407.5460 BFGS: 269 17:05:24 -257.660414 433.1123 BFGS: 270 17:05:24 -257.772180 458.5709 BFGS: 271 17:05:24 -257.889401 485.4986 BFGS: 272 17:05:25 -258.017763 515.5241 BFGS: 273 17:05:25 -258.159070 542.1009 BFGS: 274 17:05:25 -258.310598 626.2665 BFGS: 275 17:05:25 -258.453891 621.0198 BFGS: 276 17:05:25 -258.593026 771.0577 BFGS: 277 17:05:25 -258.735683 861.6510 BFGS: 278 17:05:25 -258.882123 1282.5413 BFGS: 279 17:05:25 -259.153992 973.0230 BFGS: 280 17:05:25 -259.417221 835.0631 BFGS: 281 17:05:25 -259.672593 755.2772 BFGS: 282 17:05:25 -259.906776 765.0259 BFGS: 283 17:05:25 -260.103600 1170.7339 BFGS: 284 17:05:25 -260.330269 928.6795 BFGS: 285 17:05:25 -260.547179 1192.8828 BFGS: 286 17:05:25 -260.753592 1314.5413 BFGS: 287 17:05:25 -260.976068 1486.9719 BFGS: 288 17:05:25 -261.219639 1541.1315 BFGS: 289 17:05:25 -261.427828 2344.3548 BFGS: 290 17:05:25 -261.678582 1686.0449 BFGS: 291 17:05:25 -261.842594 3443.6388 BFGS: 292 17:05:25 -262.291123 3132.2310 BFGS: 293 17:05:25 -262.741566 4506.9854 BFGS: 294 17:05:25 -263.258463 3419.2538 BFGS: 295 17:05:25 -263.947696 4536.3644 BFGS: 296 17:05:25 -263.538952 8100.0381 BFGS: 297 17:05:25 -264.525565 4032.6002 BFGS: 298 17:05:25 -265.289075 4994.8181 BFGS: 299 17:05:25 -265.823973 4365.1096 BFGS: 300 17:05:25 -266.363952 4191.2888 BFGS: 301 17:05:25 -266.831011 3609.8612 BFGS: 302 17:05:25 -267.258880 3249.0568 BFGS: 303 17:05:25 -267.678128 2825.5970 BFGS: 304 17:05:25 -268.123963 2532.7892 BFGS: 305 17:05:25 -268.529173 2267.1932 BFGS: 306 17:05:25 -268.905254 2050.6115 BFGS: 307 17:05:26 -269.250547 1879.2216 BFGS: 308 17:05:26 -269.573693 1732.3697 BFGS: 309 17:05:26 -269.873880 1612.0341 BFGS: 310 17:05:26 -270.161436 1508.5165 BFGS: 311 17:05:26 -270.441778 1414.3064 BFGS: 312 17:05:26 -270.719244 1326.6642 BFGS: 313 17:05:26 -270.997037 1253.5342 BFGS: 314 17:05:26 -271.318687 1311.9354 BFGS: 315 17:05:26 -271.679552 1353.9143 BFGS: 316 17:05:26 -272.076444 1376.1592 BFGS: 317 17:05:26 -272.505422 1382.9974 BFGS: 318 17:05:26 -272.961694 1378.5899 BFGS: 319 17:05:26 -273.437779 1368.1814 BFGS: 320 17:05:26 -273.926808 1356.5355 BFGS: 321 17:05:26 -274.422854 1346.5991 BFGS: 322 17:05:26 -274.920083 1339.8516 BFGS: 323 17:05:26 -275.413302 1333.6933 BFGS: 324 17:05:26 -275.901468 1318.8391 BFGS: 325 17:05:26 -276.383902 1297.5750 BFGS: 326 17:05:26 -276.858735 1265.7711 BFGS: 327 17:05:26 -277.327891 1232.6585 BFGS: 328 17:05:26 -277.795482 1205.9736 BFGS: 329 17:05:26 -278.268080 1212.9379 BFGS: 330 17:05:26 -278.749645 1211.0863 BFGS: 331 17:05:26 -279.241747 1213.0812 BFGS: 332 17:05:26 -279.741050 1215.5352 BFGS: 333 17:05:26 -280.237426 1235.5801 BFGS: 334 17:05:26 -280.724241 1258.6345 BFGS: 335 17:05:26 -281.197291 1290.0792 BFGS: 336 17:05:26 -281.658147 1325.6335 BFGS: 337 17:05:27 -282.111106 1348.5401 BFGS: 338 17:05:27 -282.560889 1369.0260 BFGS: 339 17:05:27 -283.012935 1383.2184 BFGS: 340 17:05:27 -283.471313 1390.9225 BFGS: 341 17:05:27 -283.939103 1404.8538 BFGS: 342 17:05:27 -284.413083 1421.4523 BFGS: 343 17:05:27 -284.898070 1428.8861 BFGS: 344 17:05:27 -285.393356 1433.6700 BFGS: 345 17:05:27 -285.896389 1430.2541 BFGS: 346 17:05:27 -286.403373 1429.2675 BFGS: 347 17:05:27 -286.908921 1411.6036 BFGS: 348 17:05:27 -287.407646 1399.1723 BFGS: 349 17:05:27 -287.895648 1350.6322 BFGS: 350 17:05:27 -288.371306 1340.9979 BFGS: 351 17:05:27 -288.832130 1175.9053 BFGS: 352 17:05:27 -289.280265 1381.7602 BFGS: 353 17:05:27 -289.708411 751.4983 BFGS: 354 17:05:27 -290.107525 1984.1628 BFGS: 355 17:05:27 -290.458956 979.6315 BFGS: 356 17:05:27 -290.800171 2031.3899 BFGS: 357 17:05:27 -291.129519 1778.6060 BFGS: 358 17:05:27 -291.450305 2308.9086 BFGS: 359 17:05:27 -291.765865 1909.4766 BFGS: 360 17:05:27 -292.067581 2279.0025 BFGS: 361 17:05:27 -292.358330 1971.5769 BFGS: 362 17:05:27 -292.634098 1578.4099 BFGS: 363 17:05:27 -292.893335 1529.3553 BFGS: 364 17:05:28 -293.141169 1391.1460 BFGS: 365 17:05:28 -293.381515 1260.2072 BFGS: 366 17:05:28 -293.616585 1148.5574 BFGS: 367 17:05:28 -293.841066 1023.4515 BFGS: 368 17:05:28 -294.028732 907.0012 BFGS: 369 17:05:28 -294.218944 779.4482 BFGS: 370 17:05:28 -294.404371 689.5218 BFGS: 371 17:05:28 -294.580108 697.4999 BFGS: 372 17:05:28 -294.782849 694.2667 BFGS: 373 17:05:28 -295.011085 682.1970 BFGS: 374 17:05:28 -295.261754 663.1587 BFGS: 375 17:05:28 -295.532083 638.4009 BFGS: 376 17:05:28 -295.809766 608.9225 BFGS: 377 17:05:28 -296.079208 572.0988 BFGS: 378 17:05:28 -296.425803 525.0587 BFGS: 379 17:05:28 -296.791300 515.4692 BFGS: 380 17:05:28 -297.153493 513.8070 BFGS: 381 17:05:28 -297.512761 507.5796 BFGS: 382 17:05:28 -297.924485 500.0501 BFGS: 383 17:05:28 -298.657510 567.1392 BFGS: 384 17:05:28 -299.114998 571.2204 BFGS: 385 17:05:28 -299.415702 526.3667 BFGS: 386 17:05:28 -299.813235 534.3440 BFGS: 387 17:05:28 -300.049241 542.6015 BFGS: 388 17:05:28 -300.256455 542.4781 BFGS: 389 17:05:28 -300.438770 549.3735 BFGS: 390 17:05:28 -300.616669 557.7816 BFGS: 391 17:05:28 -300.794013 566.2060 BFGS: 392 17:05:28 -300.975007 573.9424 BFGS: 393 17:05:28 -301.164356 582.3891 BFGS: 394 17:05:28 -301.362817 604.8863 BFGS: 395 17:05:29 -301.574455 632.5542 BFGS: 396 17:05:29 -301.806048 667.1008 BFGS: 397 17:05:29 -302.031342 713.0224 BFGS: 398 17:05:29 -302.238031 765.4220 BFGS: 399 17:05:29 -302.460574 769.9358 BFGS: 400 17:05:29 -302.733417 775.5217 BFGS: 401 17:05:29 -302.885138 787.2540 BFGS: 402 17:05:29 -303.045361 794.6217 BFGS: 403 17:05:29 -303.219204 789.8195 BFGS: 404 17:05:29 -303.384969 776.0057 BFGS: 405 17:05:29 -303.547533 748.7877 BFGS: 406 17:05:29 -303.695000 733.7163 BFGS: 407 17:05:29 -303.851192 714.6842 BFGS: 408 17:05:29 -304.010386 711.6206 BFGS: 409 17:05:29 -304.202131 708.7657 BFGS: 410 17:05:29 -304.370897 727.1124 BFGS: 411 17:05:29 -304.502834 741.4754 BFGS: 412 17:05:29 -304.627830 763.1340 BFGS: 413 17:05:29 -304.761938 782.6922 BFGS: 414 17:05:29 -304.889991 801.3709 BFGS: 415 17:05:29 -305.030443 820.7507 BFGS: 416 17:05:29 -305.167767 837.7760 BFGS: 417 17:05:29 -305.308845 855.7087 BFGS: 418 17:05:29 -305.440809 872.0109 BFGS: 419 17:05:29 -305.571816 889.6962 BFGS: 420 17:05:29 -305.689215 904.6274 BFGS: 421 17:05:29 -305.804665 918.3358 BFGS: 422 17:05:29 -305.912659 928.3023 BFGS: 423 17:05:29 -306.018645 939.2729 BFGS: 424 17:05:29 -306.110679 945.6167 BFGS: 425 17:05:30 -306.202763 956.4471 BFGS: 426 17:05:30 -306.274794 957.5724 BFGS: 427 17:05:30 -306.352458 964.7053 BFGS: 428 17:05:30 -306.414682 960.4415 BFGS: 429 17:05:30 -306.479752 956.0005 BFGS: 430 17:05:30 -306.539843 944.5804 BFGS: 431 17:05:30 -306.606022 930.8297 BFGS: 432 17:05:30 -306.671407 912.7982 BFGS: 433 17:05:30 -306.740192 891.3554 BFGS: 434 17:05:30 -306.809201 866.6997 BFGS: 435 17:05:30 -306.880642 839.0069 BFGS: 436 17:05:30 -306.952368 809.1262 BFGS: 437 17:05:30 -307.025662 777.7941 BFGS: 438 17:05:30 -307.099245 746.8520 BFGS: 439 17:05:30 -307.173366 718.2390 BFGS: 440 17:05:30 -307.247671 695.0121 BFGS: 441 17:05:30 -307.322546 680.5201 BFGS: 442 17:05:30 -307.397569 678.5189 BFGS: 443 17:05:30 -307.473442 692.3297 BFGS: 444 17:05:31 -307.549750 723.5878 BFGS: 445 17:05:31 -307.627212 772.6253 BFGS: 446 17:05:31 -307.705218 837.4908 BFGS: 447 17:05:31 -307.784794 916.1224 BFGS: 448 17:05:31 -307.865833 1004.7261 BFGS: 449 17:05:31 -307.956977 1099.0363 BFGS: 450 17:05:31 -308.055005 1206.9419 BFGS: 451 17:05:31 -308.113669 1245.7741 BFGS: 452 17:05:31 -308.338792 1284.4207 BFGS: 453 17:05:31 -308.423560 1354.1598 BFGS: 454 17:05:31 -308.539482 1371.7391 BFGS: 455 17:05:31 -308.649919 1404.6920 BFGS: 456 17:05:31 -308.774033 1404.1965 BFGS: 457 17:05:31 -308.893658 1385.9804 BFGS: 458 17:05:31 -309.010264 1345.8801 BFGS: 459 17:05:31 -309.114249 1285.0739 BFGS: 460 17:05:31 -309.205949 1238.4140 BFGS: 461 17:05:31 -309.289887 1220.3038 BFGS: 462 17:05:31 -309.363034 1148.3971 BFGS: 463 17:05:31 -309.421787 1165.9606 BFGS: 464 17:05:31 -309.484675 1413.8019 BFGS: 465 17:05:31 -309.609551 1291.0070 BFGS: 466 17:05:31 -309.712953 1356.6082 BFGS: 467 17:05:31 -309.800748 1372.2817 BFGS: 468 17:05:31 -309.870843 1408.2491 BFGS: 469 17:05:31 -309.930511 1338.5087 BFGS: 470 17:05:31 -310.008285 1287.7353 BFGS: 471 17:05:31 -310.094634 1101.5222 BFGS: 472 17:05:31 -310.185063 2275.9301 BFGS: 473 17:05:32 -310.294406 689.8564 BFGS: 474 17:05:32 -310.408797 1956.0025 BFGS: 475 17:05:32 -310.502664 3226.5801 BFGS: 476 17:05:32 -310.604171 3128.3990 BFGS: 477 17:05:32 -310.627850 17201.2717 BFGS: 478 17:05:32 -310.734195 5734.0164 BFGS: 479 17:05:32 -310.821750 4652.4527 BFGS: 480 17:05:32 -310.883542 3257.1567 BFGS: 481 17:05:32 -310.959541 2636.3970 BFGS: 482 17:05:32 -311.028193 1878.8828 BFGS: 483 17:05:32 -311.089924 1638.9726 BFGS: 484 17:05:32 -311.152090 1389.2099 BFGS: 485 17:05:32 -311.211129 1490.3317 BFGS: 486 17:05:32 -311.273616 1529.7644 BFGS: 487 17:05:32 -311.332483 1584.7792 BFGS: 488 17:05:32 -311.394075 1588.4455 BFGS: 489 17:05:32 -311.454181 1590.1381 BFGS: 490 17:05:32 -311.515257 1707.8025 BFGS: 491 17:05:32 -311.575730 1527.3806 BFGS: 492 17:05:32 -311.636164 2022.1832 BFGS: 493 17:05:32 -311.696154 1800.6841 BFGS: 494 17:05:32 -311.755757 2176.6126 BFGS: 495 17:05:32 -311.815080 2022.8980 BFGS: 496 17:05:32 -311.874189 2323.3292 BFGS: 497 17:05:33 -311.932999 2058.3559 Minimization stalled after 498 steps. Maximum force component: 2026.8937985485022 eV/Angstrom Maximum stress component: 0.3587280409611095 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[2.55127977e-01 4.57591352e-01 2.83718016e-01] [7.44872023e-01 5.42408648e-01 7.16281984e-01] [7.45936002e-01 5.42392705e-01 7.16695873e-01] [2.54063998e-01 4.57607295e-01 2.83304127e-01] [4.99473121e-01 9.99481068e-01 9.99653488e-01] [5.00526879e-01 5.18931628e-04 3.46512038e-04] [7.49819465e-01 5.56374318e-01 7.22334340e-01] [2.50180535e-01 4.43625682e-01 2.77665660e-01] [7.45868246e-01 5.42392102e-01 7.16665823e-01] [2.54131754e-01 4.57607898e-01 2.83334177e-01] [7.45937173e-01 5.42393499e-01 7.16695525e-01] [2.54062827e-01 4.57606501e-01 2.83304475e-01] [7.46123927e-01 5.43114165e-01 7.16954237e-01] [2.53876073e-01 4.56885835e-01 2.83045763e-01] [1.30311712e-01 6.21651759e-01 7.84674281e-01] [8.69688288e-01 3.78348241e-01 2.15325719e-01] [4.08094616e-01 5.33530147e-01 6.37215252e-02] [5.91905384e-01 4.66469853e-01 9.36278475e-01] [3.47229087e-01 2.43592414e-01 7.24674729e-01] [6.52770913e-01 7.56407586e-01 2.75325271e-01] [9.91699470e-01 8.86630634e-01 5.85713471e-01] [8.30052979e-03 1.13369366e-01 4.14286529e-01]] cellpar = Cell([[6.912708148297157, -0.6924910784094926, -1.758837583402503], [-1.736908092683265, 4.461311548584288, 0.5865022755539243], [-0.5017411453009666, -3.7822743380670683, 8.155953551619822]]) forces = [[ 1.27364682e+01 1.04904369e+01 -8.89374061e+00] [-1.27364682e+01 -1.04904369e+01 8.89374061e+00] [ 1.61397686e+03 -9.04652388e+02 2.96193791e+02] [-1.61397686e+03 9.04652388e+02 -2.96193791e+02] [ 8.33761698e+00 -3.23567394e+01 1.92163438e+00] [-8.33761698e+00 3.23567394e+01 -1.92163438e+00] [ 1.21262128e+01 3.67999087e+00 -1.68219886e+01] [-1.21262128e+01 -3.67999087e+00 1.68219886e+01] [-3.52527213e+02 -1.08443416e+03 6.05910281e+02] [ 3.52527213e+02 1.08443416e+03 -6.05910281e+02] [-1.24318682e+03 2.02689380e+03 -8.47600513e+02] [ 1.24318682e+03 -2.02689380e+03 8.47600513e+02] [-1.28192125e+01 -2.35921157e+01 -3.12044288e+01] [ 1.28192125e+01 2.35921157e+01 3.12044288e+01] [-2.19695651e+00 1.35681294e+00 -2.20501141e+00] [ 2.19695651e+00 -1.35681294e+00 2.20501141e+00] [-5.94150514e+00 -5.46949967e+00 1.41210057e+00] [ 5.94150514e+00 5.46949967e+00 -1.41210057e+00] [ 1.18549977e+00 4.63406682e+00 -5.60381278e-01] [-1.18549977e+00 -4.63406682e+00 5.60381278e-01] [-2.57421420e+00 -2.64586817e+00 -6.88859078e-01] [ 2.57421420e+00 2.64586817e+00 6.88859078e-01]] stress = [ 0.21932885 0.35872804 0.10083034 0.15376869 -0.08407566 -0.04452294] energy per atom = -14.178772671589808 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.90340224 0.03496004 0.34880716] [0.41597117 0.12371184 0.2351778 ] [0.13882454 0.15872487 0.91225933] [0.6610028 0.26367061 0.79503249] [0.47467971 0.32615379 0.48660351] [0.95353935 0.39749601 0.37741941] [0.69120996 0.45740626 0.08140225] [0.77631219 0.15540706 0.07481735] [0.77713452 0.11300749 0.59309379] [0.30021859 0.42989512 0.23317095] [0.31250905 0.39769203 0.7346547 ]] spacegroup = 2 cell = [[5.7461, 0, 0], [1.7850415843348, 6.8099358691691, 0], [2.4085990715017, 2.9062348552585, 6.3211852716751]] ========================================= Step Time Energy fmax BFGS: 0 17:05:34 -74.368423 2.6737 BFGS: 1 17:05:34 -75.461050 2.4608 BFGS: 2 17:05:35 -76.536873 2.2712 BFGS: 3 17:05:35 -77.357901 2.1467 BFGS: 4 17:05:35 -78.040070 2.0474 BFGS: 5 17:05:35 -78.662910 1.9962 BFGS: 6 17:05:35 -79.270693 2.0476 BFGS: 7 17:05:35 -79.876745 2.0976 BFGS: 8 17:05:35 -80.493744 2.1372 BFGS: 9 17:05:35 -81.101677 2.1645 BFGS: 10 17:05:35 -81.684211 2.1903 BFGS: 11 17:05:35 -82.236087 2.2137 BFGS: 12 17:05:35 -82.755721 2.2304 BFGS: 13 17:05:35 -83.240804 2.3384 BFGS: 14 17:05:35 -83.698195 2.5029 BFGS: 15 17:05:36 -84.133778 2.6719 BFGS: 16 17:05:36 -84.559476 2.8687 BFGS: 17 17:05:36 -84.989719 3.0711 BFGS: 18 17:05:36 -85.437411 3.2610 BFGS: 19 17:05:36 -85.919583 3.4356 BFGS: 20 17:05:36 -86.453416 3.6088 BFGS: 21 17:05:36 -87.059576 3.7711 BFGS: 22 17:05:36 -87.757391 3.9140 BFGS: 23 17:05:36 -88.549312 4.0264 BFGS: 24 17:05:36 -89.424635 4.1004 BFGS: 25 17:05:36 -90.363811 4.1172 BFGS: 26 17:05:36 -91.346340 4.0747 BFGS: 27 17:05:36 -92.361473 3.9690 BFGS: 28 17:05:37 -93.419074 3.8071 BFGS: 29 17:05:37 -94.516547 3.6062 BFGS: 30 17:05:37 -95.530379 3.3171 BFGS: 31 17:05:37 -96.450986 3.2085 BFGS: 32 17:05:37 -97.320800 3.1034 BFGS: 33 17:05:37 -98.140241 2.9837 BFGS: 34 17:05:37 -98.906674 2.8804 BFGS: 35 17:05:37 -99.625535 2.8641 BFGS: 36 17:05:37 -100.305267 2.8407 BFGS: 37 17:05:37 -100.950510 2.8229 BFGS: 38 17:05:37 -101.570968 2.7948 BFGS: 39 17:05:37 -102.173633 2.6537 BFGS: 40 17:05:37 -102.763256 2.5275 BFGS: 41 17:05:38 -103.349348 2.4127 BFGS: 42 17:05:38 -103.934471 2.2937 BFGS: 43 17:05:38 -104.521136 2.2580 BFGS: 44 17:05:38 -105.110183 2.2132 BFGS: 45 17:05:38 -105.707107 2.1647 BFGS: 46 17:05:38 -106.325055 2.1049 BFGS: 47 17:05:38 -106.953563 2.0309 BFGS: 48 17:05:38 -107.581845 2.2938 BFGS: 49 17:05:38 -108.203728 2.5607 BFGS: 50 17:05:38 -108.821668 2.8099 BFGS: 51 17:05:38 -109.429796 3.0276 BFGS: 52 17:05:38 -110.030014 3.1774 BFGS: 53 17:05:38 -110.630175 3.2247 BFGS: 54 17:05:38 -111.223760 3.3574 BFGS: 55 17:05:38 -111.792958 3.4862 BFGS: 56 17:05:38 -112.324770 3.5200 BFGS: 57 17:05:38 -112.826617 3.5215 BFGS: 58 17:05:38 -113.318696 3.4961 BFGS: 59 17:05:39 -113.820404 3.4504 BFGS: 60 17:05:39 -114.301774 3.3566 BFGS: 61 17:05:39 -114.752781 3.2355 BFGS: 62 17:05:39 -115.191825 3.1311 BFGS: 63 17:05:39 -115.643473 3.0295 BFGS: 64 17:05:39 -116.108990 2.8312 BFGS: 65 17:05:39 -116.577022 2.8694 BFGS: 66 17:05:39 -117.100456 3.5439 BFGS: 67 17:05:39 -117.629725 6.3973 BFGS: 68 17:05:39 -117.952884 11.6228 BFGS: 69 17:05:39 -118.388604 6.0325 BFGS: 70 17:05:39 -118.800588 4.8274 BFGS: 71 17:05:39 -119.200804 4.3746 BFGS: 72 17:05:39 -119.600705 4.0498 BFGS: 73 17:05:39 -120.010973 3.7637 BFGS: 74 17:05:39 -120.410670 3.4680 BFGS: 75 17:05:39 -120.793219 3.2305 BFGS: 76 17:05:39 -121.164305 3.0152 BFGS: 77 17:05:39 -121.513072 2.9325 BFGS: 78 17:05:39 -121.853178 2.9653 BFGS: 79 17:05:39 -122.199973 3.0014 BFGS: 80 17:05:39 -122.552976 3.0359 BFGS: 81 17:05:39 -122.914675 3.1141 BFGS: 82 17:05:40 -123.282545 3.2001 BFGS: 83 17:05:40 -123.643804 3.2638 BFGS: 84 17:05:40 -124.000598 3.3213 BFGS: 85 17:05:40 -124.356039 3.4121 BFGS: 86 17:05:40 -124.734823 3.5077 BFGS: 87 17:05:40 -125.148893 3.6046 BFGS: 88 17:05:40 -125.787617 4.4232 BFGS: 89 17:05:40 -126.239485 4.3907 BFGS: 90 17:05:40 -126.716945 4.0868 BFGS: 91 17:05:40 -127.168879 3.8047 BFGS: 92 17:05:40 -127.594030 3.7732 BFGS: 93 17:05:40 -128.001770 3.7468 BFGS: 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BFGS: 780 17:07:15 -2355.023334 2543.1086 BFGS: 781 17:07:15 -2355.823495 4875.3952 BFGS: 782 17:07:15 -2340.623913 6344.8896 BFGS: 783 17:07:16 -2357.342375 8888.5440 BFGS: 784 17:07:16 -2357.005540 3855.0480 BFGS: 785 17:07:16 -2359.872037 4281.0340 BFGS: 786 17:07:16 -2356.267501 14144.6568 BFGS: 787 17:07:16 -2359.958154 4868.9336 BFGS: 788 17:07:17 -2357.865241 3228.6235 BFGS: 789 17:07:17 -2359.459522 5072.9024 BFGS: 790 17:07:17 -2347.178998 9202.8775 BFGS: 791 17:07:17 -2354.916729 9013.2546 BFGS: 792 17:07:17 -2347.126533 2606.8817 BFGS: 793 17:07:17 -2355.852577 6392.5435 BFGS: 794 17:07:18 -2351.294645 9156.7917 BFGS: 795 17:07:18 -2359.308531 5888.0618 BFGS: 796 17:07:18 -2360.804992 4515.5205 BFGS: 797 17:07:18 -2358.805136 6852.4526 BFGS: 798 17:07:18 -2361.801448 5089.1282 BFGS: 799 17:07:18 -2362.402766 4297.6878 BFGS: 800 17:07:18 -2362.841733 2587.3662 BFGS: 801 17:07:18 -2363.270790 1418.3083 BFGS: 802 17:07:18 -2363.485261 2817.5755 BFGS: 803 17:07:19 -2363.590489 983.7763 BFGS: 804 17:07:19 -2363.680067 907.8965 BFGS: 805 17:07:19 -2363.825428 811.9989 BFGS: 806 17:07:19 -2363.904848 748.1484 BFGS: 807 17:07:19 -2364.173240 1168.6171 BFGS: 808 17:07:19 -2364.546834 1146.5916 BFGS: 809 17:07:19 -2365.302675 1171.3482 BFGS: 810 17:07:19 -2365.975434 1353.2547 BFGS: 811 17:07:19 -2366.352180 1441.8924 BFGS: 812 17:07:20 -2366.680392 1533.5826 BFGS: 813 17:07:20 -2366.849502 1589.5239 BFGS: 814 17:07:20 -2367.043263 1618.5421 BFGS: 815 17:07:20 -2367.222901 1590.6972 BFGS: 816 17:07:20 -2367.391733 1499.6783 BFGS: 817 17:07:20 -2367.557618 1338.4400 BFGS: 818 17:07:21 -2367.746917 1311.4786 BFGS: 819 17:07:21 -2367.974387 1298.0154 BFGS: 820 17:07:21 -2368.237876 1459.4518 BFGS: 821 17:07:21 -2368.470225 1720.2095 BFGS: 822 17:07:21 -2368.669266 1895.3447 BFGS: 823 17:07:21 -2368.892689 1893.9127 BFGS: 824 17:07:21 -2369.073019 1807.9052 BFGS: 825 17:07:22 -2369.192751 1487.8296 BFGS: 826 17:07:22 -2369.293515 1446.3644 BFGS: 827 17:07:22 -2369.386660 1388.0609 BFGS: 828 17:07:22 -2369.510339 1389.5289 BFGS: 829 17:07:22 -2369.607733 1416.6302 BFGS: 830 17:07:23 -2369.784012 1498.5734 BFGS: 831 17:07:23 -2369.935558 1681.0220 BFGS: 832 17:07:23 -2370.145377 2025.5525 BFGS: 833 17:07:23 -2370.351197 2174.0684 BFGS: 834 17:07:24 -2370.684450 2374.3377 BFGS: 835 17:07:24 -2371.047088 2480.5339 BFGS: 836 17:07:24 -2371.459597 2465.7190 BFGS: 837 17:07:24 -2371.960768 2311.5967 BFGS: 838 17:07:24 -2372.588632 2255.0278 BFGS: 839 17:07:24 -2373.051655 2247.1121 BFGS: 840 17:07:25 -2370.739098 13060.4467 BFGS: 841 17:07:25 -2353.858068 5797.3029 BFGS: 842 17:07:25 -2362.029751 4883.2209 BFGS: 843 17:07:25 -2369.956921 6259.2330 BFGS: 844 17:07:25 -2367.989972 2525.0342 BFGS: 845 17:07:25 -2371.896582 2446.0824 BFGS: 846 17:07:25 -2369.532664 7492.3307 BFGS: 847 17:07:26 -2371.866798 6593.4067 BFGS: 848 17:07:26 -2368.364956 4545.5978 BFGS: 849 17:07:26 -2372.472853 5897.2159 BFGS: 850 17:07:26 -2372.540029 8740.2548 BFGS: 851 17:07:26 -2373.712486 2289.2016 BFGS: 852 17:07:26 -2373.882116 12065.6207 BFGS: 853 17:07:26 -2371.373203 17099.2791 BFGS: 854 17:07:26 -2364.436452 11492.0986 BFGS: 855 17:07:27 -2351.953658 3445.0389 BFGS: 856 17:07:27 -2365.058612 3289.1630 BFGS: 857 17:07:27 -2367.224508 7876.4391 BFGS: 858 17:07:27 -2369.739030 5603.9416 BFGS: 859 17:07:27 -2363.957940 4800.4441 BFGS: 860 17:07:27 -2362.944163 7934.6363 BFGS: 861 17:07:27 -2363.953486 4840.1570 BFGS: 862 17:07:28 -2369.069658 5265.8084 BFGS: 863 17:07:28 -2371.490580 6099.9372 BFGS: 864 17:07:28 -2373.030045 5679.4121 BFGS: 865 17:07:28 -2374.080909 13329.5982 BFGS: 866 17:07:28 -2375.206693 9302.9157 BFGS: 867 17:07:29 -2376.795468 11496.0264 BFGS: 868 17:07:29 -2376.365275 10756.4339 BFGS: 869 17:07:29 -2377.977666 8465.2819 BFGS: 870 17:07:29 -2378.506944 6226.0263 BFGS: 871 17:07:29 -2377.214549 18697.7479 BFGS: 872 17:07:29 -2378.562278 9406.1782 BFGS: 873 17:07:30 -2379.079559 3513.1018 BFGS: 874 17:07:30 -2379.392451 2641.4782 BFGS: 875 17:07:30 -2379.599394 2006.6076 BFGS: 876 17:07:30 -2379.748220 2734.6392 BFGS: 877 17:07:31 -2379.903165 3042.2185 BFGS: 878 17:07:31 -2380.373409 4079.8721 BFGS: 879 17:07:31 -2380.888013 2993.6205 BFGS: 880 17:07:31 -2380.785449 8251.6606 BFGS: 881 17:07:31 -2381.631455 2289.9267 BFGS: 882 17:07:32 -2382.084189 1509.9054 BFGS: 883 17:07:32 -2382.290966 1902.4691 BFGS: 884 17:07:32 -2382.511612 3537.2566 BFGS: 885 17:07:32 -2382.629838 2998.0579 BFGS: 886 17:07:32 -2382.834224 2507.2749 BFGS: 887 17:07:32 -2382.985741 2362.1526 BFGS: 888 17:07:32 -2383.283910 2815.3221 BFGS: 889 17:07:32 -2383.403120 2857.6275 BFGS: 890 17:07:33 -2383.510462 2714.5810 BFGS: 891 17:07:33 -2383.560724 2507.4897 BFGS: 892 17:07:33 -2383.652832 2015.5215 BFGS: 893 17:07:33 -2383.691585 2027.4369 BFGS: 894 17:07:33 -2383.771529 1955.1029 BFGS: 895 17:07:34 -2383.810112 2005.4518 BFGS: 896 17:07:34 -2383.840879 2050.3323 BFGS: 897 17:07:34 -2383.881160 2132.0491 BFGS: 898 17:07:34 -2383.903537 2126.8820 BFGS: 899 17:07:34 -2383.923598 2064.6973 BFGS: 900 17:07:34 -2383.939842 1978.9599 BFGS: 901 17:07:34 -2383.964327 1812.8481 BFGS: 902 17:07:34 -2383.986280 1673.8000 BFGS: 903 17:07:35 -2384.017322 1442.4844 BFGS: 904 17:07:35 -2384.053529 1324.4821 BFGS: 905 17:07:35 -2384.199824 1556.2093 BFGS: 906 17:07:35 -2384.342043 1305.3467 BFGS: 907 17:07:35 -2384.635931 1175.6757 BFGS: 908 17:07:35 -2384.693835 1271.1192 BFGS: 909 17:07:35 -2384.793308 1291.5788 BFGS: 910 17:07:35 -2384.827083 1038.8113 BFGS: 911 17:07:36 -2384.843500 1569.3189 BFGS: 912 17:07:36 -2384.863768 1803.5803 BFGS: 913 17:07:36 -2384.855717 1011.9382 BFGS: 914 17:07:36 -2384.886656 1185.3322 BFGS: 915 17:07:36 -2384.889401 2285.0531 BFGS: 916 17:07:36 -2384.911830 1295.1064 BFGS: 917 17:07:36 -2384.923732 1059.6124 BFGS: 918 17:07:36 -2384.941728 1039.1917 BFGS: 919 17:07:36 -2384.952708 1085.8397 BFGS: 920 17:07:37 -2384.964352 1261.2560 BFGS: 921 17:07:37 -2384.974374 1332.0730 BFGS: 922 17:07:37 -2384.987080 1383.7588 BFGS: 923 17:07:37 -2385.004037 1297.0056 BFGS: 924 17:07:37 -2385.035907 1407.9039 BFGS: 925 17:07:37 -2385.096223 1159.6368 BFGS: 926 17:07:37 -2385.272429 1368.4031 BFGS: 927 17:07:37 -2385.459181 1733.8571 BFGS: 928 17:07:38 -2385.614921 1858.7255 BFGS: 929 17:07:38 -2385.718795 1825.7251 BFGS: 930 17:07:38 -2385.786419 1683.7041 BFGS: 931 17:07:38 -2384.136001 118265.7436 BFGS: 932 17:07:38 -2377.015076 16747.9424 BFGS: 933 17:07:38 -2383.015333 9408.1434 BFGS: 934 17:07:38 -2384.616880 8389.3705 BFGS: 935 17:07:39 -2385.519510 6855.1301 BFGS: 936 17:07:39 -2384.612051 5287.4225 BFGS: 937 17:07:39 -2385.707628 4613.4056 BFGS: 938 17:07:39 -2385.376855 11385.0556 BFGS: 939 17:07:39 -2385.898429 1679.2431 BFGS: 940 17:07:39 -2385.944449 1213.1202 BFGS: 941 17:07:39 -2385.987071 1581.4741 BFGS: 942 17:07:39 -2386.007100 1260.8392 BFGS: 943 17:07:40 -2386.019235 739.2142 BFGS: 944 17:07:40 -2386.025338 577.3045 BFGS: 945 17:07:40 -2386.032071 800.9902 BFGS: 946 17:07:40 -2386.043372 953.6081 BFGS: 947 17:07:40 -2386.096941 655.4708 BFGS: 948 17:07:41 -2386.128971 653.1082 BFGS: 949 17:07:41 -2386.358289 864.9781 BFGS: 950 17:07:41 -2386.673108 772.8156 BFGS: 951 17:07:41 -2383.264962 29131.4638 BFGS: 952 17:07:42 -2386.201274 15732.2903 BFGS: 953 17:07:42 -2377.867562 4282.7586 BFGS: 954 17:07:42 -2383.541744 5540.1882 BFGS: 955 17:07:42 -2386.577726 13294.3310 BFGS: 956 17:07:42 -2381.517790 31275.8691 BFGS: 957 17:07:43 -2364.896393 14040.8144 BFGS: 958 17:07:43 -2351.346026 1681.4526 BFGS: 959 17:07:43 -2359.778055 3000.7188 BFGS: 960 17:07:43 -2370.211643 2935.4857 BFGS: 961 17:07:44 -2370.823015 3921.1756 BFGS: 962 17:07:44 -2375.656228 3256.6892 BFGS: 963 17:07:44 -2376.163554 3400.7822 BFGS: 964 17:07:44 -2377.057580 3467.0646 BFGS: 965 17:07:44 -2379.475938 3129.3502 BFGS: 966 17:07:45 -2400.262666 3167.6034 BFGS: 967 17:07:45 -2399.585126 3455.6233 BFGS: 968 17:07:45 -2385.317160 3621.5876 BFGS: 969 17:07:45 -2387.538358 3626.0865 BFGS: 970 17:07:45 -2387.823666 2838.2748 BFGS: 971 17:07:46 -2386.972722 2450.5919 BFGS: 972 17:07:46 -2390.905032 4428.6234 BFGS: 973 17:07:46 -2390.587320 5181.0180 BFGS: 974 17:07:46 -2393.916206 4485.1052 BFGS: 975 17:07:46 -2394.989376 2040.9521 BFGS: 976 17:07:47 -2395.546395 1826.9821 BFGS: 977 17:07:47 -2396.230432 2841.9683 BFGS: 978 17:07:47 -2396.031035 7811.0342 BFGS: 979 17:07:47 -2396.413601 4248.8754 BFGS: 980 17:07:47 -2395.649556 4058.2517 BFGS: 981 17:07:48 -2396.780548 1486.9278 BFGS: 982 17:07:48 -2396.789574 7153.7361 BFGS: 983 17:07:48 -2397.237068 1503.4973 BFGS: 984 17:07:48 -2397.446696 1435.1473 BFGS: 985 17:07:48 -2397.463836 36481.0598 BFGS: 986 17:07:49 -2397.203072 25236.9111 BFGS: 987 17:07:49 -2393.877297 2117.4588 BFGS: 988 17:07:49 -2396.322032 1381.0565 BFGS: 989 17:07:49 -2397.587484 5722.6479 BFGS: 990 17:07:50 -2398.172075 1272.3605 BFGS: 991 17:07:50 -2398.433084 1188.6103 BFGS: 992 17:07:50 -2398.387087 7896.7329 BFGS: 993 17:07:50 -2398.678712 3382.1819 BFGS: 994 17:07:50 -2398.777357 2082.0367 BFGS: 995 17:07:50 -2398.889526 1765.2443 BFGS: 996 17:07:50 -2398.868880 23397.8579 BFGS: 997 17:07:50 -2398.928758 7130.1424 BFGS: 998 17:07:50 -2398.813890 938.4629 BFGS: 999 17:07:50 -2398.970930 756.1184 BFGS: 1000 17:07:51 -2398.871960 12710.1332 BFGS: 1001 17:07:51 -2399.023044 730.8978 BFGS: 1002 17:07:51 -2399.058700 757.2538 BFGS: 1003 17:07:51 -2399.134368 12639.3985 BFGS: 1004 17:07:51 -2399.169684 2993.0219 BFGS: 1005 17:07:51 -2399.194368 1570.5465 BFGS: 1006 17:07:51 -2399.210941 7173.6298 BFGS: 1007 17:07:51 -2399.194836 28736.2956 BFGS: 1008 17:07:51 -2399.206855 1614.3485 BFGS: 1009 17:07:51 -2399.249732 1477.4970 BFGS: 1010 17:07:51 -2398.598173 72728.5507 BFGS: 1011 17:07:52 -2396.915655 29904.7622 BFGS: 1012 17:07:52 -2398.062786 17422.7246 BFGS: 1013 17:07:52 -2398.357968 5639.4693 BFGS: 1014 17:07:52 -2399.083476 3678.2519 BFGS: 1015 17:07:52 -2399.277887 3017.2843 BFGS: 1016 17:07:52 -2399.468125 3281.7597 BFGS: 1017 17:07:52 -2399.569701 2415.5412 BFGS: 1018 17:07:52 -2399.613234 1377.1077 BFGS: 1019 17:07:52 -2399.639045 1120.3942 BFGS: 1020 17:07:53 -2399.659280 1064.0191 BFGS: 1021 17:07:53 -2399.679428 992.2529 BFGS: 1022 17:07:53 -2399.707874 870.7013 BFGS: 1023 17:07:53 -2399.735746 759.4376 BFGS: 1024 17:07:53 -2399.761239 674.4685 BFGS: 1025 17:07:53 -2399.785284 982.2435 BFGS: 1026 17:07:53 -2399.823491 1443.5371 BFGS: 1027 17:07:53 -2399.885445 1790.7902 BFGS: 1028 17:07:53 -2399.973227 1866.6369 BFGS: 1029 17:07:54 -2400.050985 1695.1727 BFGS: 1030 17:07:54 -2400.094882 1443.7438 BFGS: 1031 17:07:54 -2400.113281 1210.7536 BFGS: 1032 17:07:54 -2400.124233 965.0717 BFGS: 1033 17:07:54 -2400.132148 716.6275 BFGS: 1034 17:07:55 -2400.139601 570.3452 BFGS: 1035 17:07:55 -2400.146337 578.7888 BFGS: 1036 17:07:55 -2400.152522 594.0398 BFGS: 1037 17:07:55 -2400.157478 602.2298 BFGS: 1038 17:07:55 -2400.164718 734.2093 BFGS: 1039 17:07:56 -2400.168691 782.8215 BFGS: 1040 17:07:56 -2400.179442 1065.0426 BFGS: 1041 17:07:56 -2400.188493 1138.7357 BFGS: 1042 17:07:56 -2400.217609 1292.3235 BFGS: 1043 17:07:56 -2400.275546 1387.1555 BFGS: 1044 17:07:56 -2400.409354 1491.2301 BFGS: 1045 17:07:56 -2400.620332 1210.7129 BFGS: 1046 17:07:56 -2400.822357 6810.8815 BFGS: 1047 17:07:57 -2398.939599 11696.7221 BFGS: 1048 17:07:57 -2398.671284 6389.1588 BFGS: 1049 17:07:57 -2396.100292 9948.7603 BFGS: 1050 17:07:57 -2400.499275 1300.6295 BFGS: 1051 17:07:57 -2400.542455 4984.3951 BFGS: 1052 17:07:57 -2400.757033 4497.5948 BFGS: 1053 17:07:57 -2400.799735 4721.8911 BFGS: 1054 17:07:58 -2400.857754 1832.5897 BFGS: 1055 17:07:58 -2400.933317 904.6586 BFGS: 1056 17:07:58 -2400.967674 2700.1361 BFGS: 1057 17:07:58 -2400.972566 1368.0728 BFGS: 1058 17:07:58 -2401.004559 733.3321 BFGS: 1059 17:07:58 -2400.963574 20087.8900 BFGS: 1060 17:07:58 -2401.014943 5275.7127 BFGS: 1061 17:07:58 -2401.000649 2043.1237 BFGS: 1062 17:07:59 -2401.024572 494.3161 BFGS: 1063 17:07:59 -2400.849455 52786.9661 BFGS: 1064 17:07:59 -2401.030371 710.6577 BFGS: 1065 17:07:59 -2401.034393 494.4159 BFGS: 1066 17:07:59 -2401.041349 1215.5172 BFGS: 1067 17:07:59 -2401.048011 6914.2485 BFGS: 1068 17:07:59 -2401.056574 2650.8415 BFGS: 1069 17:07:59 -2401.064157 3692.4225 BFGS: 1070 17:08:00 -2401.071887 1471.8781 Minimization stalled after 1071 steps. Maximum force component: 1994.0804986036376 eV/Angstrom Maximum stress component: 13.929802517461368 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[9.98492950e-01 6.05734668e-03 4.93903884e-01] [1.50705028e-03 9.93942653e-01 5.06096116e-01] [1.27311187e-03 9.93918297e-01 5.06111531e-01] [9.98726888e-01 6.08170278e-03 4.93888469e-01] [9.84768430e-01 2.30415960e-02 4.96554672e-01] [1.52315695e-02 9.76958404e-01 5.03445328e-01] [4.27616195e-05 9.93787801e-01 5.06200689e-01] [9.99957238e-01 6.21219886e-03 4.93799311e-01] [1.28500238e-03 6.31956041e-03 4.93733807e-01] [9.98714998e-01 9.93680440e-01 5.06266193e-01] [1.50460440e-03 9.93942322e-01 5.06096625e-01] [9.98495396e-01 6.05767783e-03 4.93903375e-01] [4.78778727e-04 6.25291860e-03 4.93768103e-01] [9.99521221e-01 9.93747081e-01 5.06231897e-01] [6.33249058e-01 5.78529930e-01 5.45875477e-01] [3.66750942e-01 4.21470070e-01 4.54124523e-01] [2.74139323e-01 1.54948421e-01 6.57206182e-01] [7.25860677e-01 8.45051579e-01 3.42793818e-01] [2.12531087e-01 3.06380786e-03 7.76472648e-01] [7.87468913e-01 9.96936192e-01 2.23527352e-01] [6.39960144e-01 6.36118048e-01 5.60223729e-02] [3.60039856e-01 3.63881952e-01 9.43977627e-01]] cellpar = Cell([[3.7831549355875773, -0.5136547427861605, 1.8966342189469125], [1.42665804184262, 3.2425768911543336, 2.6320208736133117], [1.7444596408919721, 2.574285564305794, 7.0260383098039325]]) forces = [[-6.76506146e+02 -1.17151409e+03 1.99408050e+03] [ 6.76506146e+02 1.17151409e+03 -1.99408050e+03] [-3.51770587e+02 -2.68204285e+02 1.37691225e+02] [ 3.51770587e+02 2.68204285e+02 -1.37691225e+02] [ 7.85575391e+01 1.51102074e+00 4.46508425e+01] [-7.85575391e+01 -1.51102074e+00 -4.46508425e+01] [-1.27368999e+01 3.25242920e+02 -2.28191988e+02] [ 1.27368999e+01 -3.25242920e+02 2.28191988e+02] [ 8.48666307e+01 4.00168139e+02 -1.64739786e+02] [-8.48666307e+01 -4.00168139e+02 1.64739786e+02] [-1.02140854e+03 -1.77758057e+02 1.60158169e+03] [ 1.02140854e+03 1.77758057e+02 -1.60158169e+03] [-1.04308635e+01 5.06636478e+02 3.17664651e+02] [ 1.04308635e+01 -5.06636478e+02 -3.17664651e+02] [ 1.05600118e+02 4.50150909e+01 1.43510064e+01] [-1.05600118e+02 -4.50150909e+01 -1.43510064e+01] [-8.62871546e+01 -1.19808441e+02 6.70108412e+01] [ 8.62871546e+01 1.19808441e+02 -6.70108412e+01] [ 9.60139464e+00 -3.73560109e+01 -2.30506179e+01] [-9.60139464e+00 3.73560109e+01 2.30506179e+01] [-8.90694481e+00 -9.76983206e+01 9.74140801e+01] [ 8.90694481e+00 9.76983206e+01 -9.74140801e+01]] stress = [-13.92980252 -1.0001778 -1.93035162 0.12730978 9.46092274 0.74644044] energy per atom = -109.1396312164281 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.09494782 0.84670575 0.98661931] [0.55806074 0.81859301 0.05634668] [0.87276614 0.53819515 0.10615909] [0.29595614 0.42879962 0.11819207] [0.52752196 0.19846009 0.21827623] [0.99576091 0.03612386 0.20964443] [0.57235345 0.73970636 0.27799887] [0.1920895 0.12191137 0.08542944] [0.21043973 0.64207915 0.04274556] [0.58934333 0.48141207 0.19559846] [0.66361764 0.96425516 0.19853512]] spacegroup = 2 cell = [[5.6586, 0, 0], [-1.8104636227839, 6.517409233014, 0], [0.69028516402992, -1.5525996840508, 11.733208937601]] ========================================= Step Time Energy fmax BFGS: 0 17:08:02 -49.429253 2.3676 BFGS: 1 17:08:02 -50.142462 2.3118 BFGS: 2 17:08:02 -51.192655 2.4012 BFGS: 3 17:08:02 -52.245068 2.6427 BFGS: 4 17:08:02 -53.289097 2.5212 BFGS: 5 17:08:02 -54.260733 2.3970 BFGS: 6 17:08:02 -55.169030 2.3115 BFGS: 7 17:08:02 -56.021199 2.3441 BFGS: 8 17:08:02 -56.858676 2.5429 BFGS: 9 17:08:02 -57.678043 2.8219 BFGS: 10 17:08:02 -58.478931 3.0896 BFGS: 11 17:08:02 -59.254034 3.3735 BFGS: 12 17:08:02 -60.009406 3.6647 BFGS: 13 17:08:02 -60.753690 3.9079 BFGS: 14 17:08:02 -61.483087 4.0271 BFGS: 15 17:08:02 -62.191318 4.0164 BFGS: 16 17:08:02 -62.884098 3.9824 BFGS: 17 17:08:02 -63.564974 3.9155 BFGS: 18 17:08:02 -64.233043 3.8192 BFGS: 19 17:08:02 -64.881732 3.7102 BFGS: 20 17:08:02 -65.507314 3.6025 BFGS: 21 17:08:02 -66.111532 3.4658 BFGS: 22 17:08:02 -66.690367 3.3288 BFGS: 23 17:08:02 -67.246475 3.1003 BFGS: 24 17:08:02 -67.785925 2.6934 BFGS: 25 17:08:02 -68.288054 2.6134 BFGS: 26 17:08:03 -68.794085 2.8318 BFGS: 27 17:08:03 -69.286935 3.0232 BFGS: 28 17:08:03 -69.781231 3.0536 BFGS: 29 17:08:03 -70.229028 2.8340 BFGS: 30 17:08:03 -70.644092 2.7226 BFGS: 31 17:08:03 -71.054029 2.7254 BFGS: 32 17:08:03 -71.527204 2.6926 BFGS: 33 17:08:03 -72.007044 2.6413 BFGS: 34 17:08:03 -72.485968 2.5673 BFGS: 35 17:08:03 -72.964274 2.4550 BFGS: 36 17:08:03 -73.441424 2.3508 BFGS: 37 17:08:03 -73.974068 2.4914 BFGS: 38 17:08:04 -74.625590 2.0988 BFGS: 39 17:08:04 -75.207817 2.0155 BFGS: 40 17:08:04 -75.837403 2.3103 BFGS: 41 17:08:04 -76.523072 2.7269 BFGS: 42 17:08:04 -77.362911 3.2827 BFGS: 43 17:08:04 -78.115238 2.9572 BFGS: 44 17:08:04 -78.907611 3.9446 BFGS: 45 17:08:04 -79.926336 3.5686 BFGS: 46 17:08:04 -80.929793 4.4291 BFGS: 47 17:08:04 -82.209770 4.7244 BFGS: 48 17:08:04 -83.559658 4.8345 BFGS: 49 17:08:04 -84.942618 4.9347 BFGS: 50 17:08:04 -86.282989 9.0493 BFGS: 51 17:08:04 -87.117609 24.4563 BFGS: 52 17:08:04 -88.246428 61.4961 BFGS: 53 17:08:04 -89.072908 12.7725 BFGS: 54 17:08:04 -89.963912 12.5287 BFGS: 55 17:08:04 -90.825545 11.7441 BFGS: 56 17:08:04 -91.664072 11.2819 BFGS: 57 17:08:04 -92.495564 11.3312 BFGS: 58 17:08:04 -93.351146 12.1075 BFGS: 59 17:08:04 -94.255722 15.9384 BFGS: 60 17:08:04 -95.218033 27.3654 BFGS: 61 17:08:04 -95.701278 88.1574 BFGS: 62 17:08:04 -94.270762 26.4853 BFGS: 63 17:08:04 -96.045244 18.6599 BFGS: 64 17:08:04 -97.298397 11.7941 BFGS: 65 17:08:04 -98.430388 12.3041 BFGS: 66 17:08:04 -99.278966 14.1949 BFGS: 67 17:08:04 -100.012294 15.3301 BFGS: 68 17:08:04 -100.752922 16.4369 BFGS: 69 17:08:04 -101.497526 17.7770 BFGS: 70 17:08:04 -102.241050 19.2770 BFGS: 71 17:08:04 -102.965051 20.5317 BFGS: 72 17:08:04 -103.639299 20.5140 BFGS: 73 17:08:04 -104.284490 20.3459 BFGS: 74 17:08:04 -104.901497 19.8129 BFGS: 75 17:08:04 -105.510237 19.4436 BFGS: 76 17:08:04 -106.201792 24.8273 BFGS: 77 17:08:04 -106.789310 22.2956 BFGS: 78 17:08:04 -107.366081 23.7663 BFGS: 79 17:08:04 -107.910848 27.3716 BFGS: 80 17:08:04 -108.691391 18.7989 BFGS: 81 17:08:04 -109.409332 18.0960 BFGS: 82 17:08:04 -110.116813 17.5456 BFGS: 83 17:08:05 -110.960207 17.0359 BFGS: 84 17:08:05 -111.878757 17.2648 BFGS: 85 17:08:05 -112.960639 17.3907 BFGS: 86 17:08:05 -114.039292 17.4228 BFGS: 87 17:08:05 -115.100303 17.4615 BFGS: 88 17:08:05 -116.151774 17.4013 BFGS: 89 17:08:05 -117.193254 17.2762 BFGS: 90 17:08:05 -118.228244 17.0907 BFGS: 91 17:08:05 -119.261662 16.8538 BFGS: 92 17:08:05 -120.291374 16.5787 BFGS: 93 17:08:05 -121.319117 16.2825 BFGS: 94 17:08:05 -122.344564 16.0116 BFGS: 95 17:08:05 -123.380635 15.7901 BFGS: 96 17:08:05 -124.444652 15.5995 BFGS: 97 17:08:05 -125.544190 15.3730 BFGS: 98 17:08:05 -126.672790 15.0658 BFGS: 99 17:08:05 -127.778753 14.5104 BFGS: 100 17:08:05 -128.817574 13.7882 BFGS: 101 17:08:05 -129.784104 14.6854 BFGS: 102 17:08:05 -130.707688 15.6619 BFGS: 103 17:08:05 -131.631333 16.7035 BFGS: 104 17:08:05 -132.533840 17.7220 BFGS: 105 17:08:05 -133.378424 18.7038 BFGS: 106 17:08:05 -134.218847 19.7191 BFGS: 107 17:08:05 -135.071486 20.6748 BFGS: 108 17:08:05 -135.979033 21.4333 BFGS: 109 17:08:05 -136.948168 22.5512 BFGS: 110 17:08:05 -137.914524 24.0600 BFGS: 111 17:08:05 -138.590185 21.7591 BFGS: 112 17:08:05 -139.234718 30.5252 BFGS: 113 17:08:05 -139.367695 119.4342 BFGS: 114 17:08:05 -138.968423 25.8155 BFGS: 115 17:08:05 -139.447779 61.2701 BFGS: 116 17:08:05 -141.005919 27.0771 BFGS: 117 17:08:05 -141.534816 36.2318 BFGS: 118 17:08:05 -142.298814 43.9104 BFGS: 119 17:08:05 -143.187685 52.9760 BFGS: 120 17:08:05 -143.859449 280.5009 BFGS: 121 17:08:06 -142.021174 456.2749 BFGS: 122 17:08:06 -140.949199 157.1658 BFGS: 123 17:08:06 -142.361415 133.2730 BFGS: 124 17:08:06 -141.698331 76.9983 BFGS: 125 17:08:06 -142.623918 99.7361 BFGS: 126 17:08:06 -142.047114 66.1015 BFGS: 127 17:08:06 -142.266610 52.7408 BFGS: 128 17:08:06 -143.207087 42.9395 BFGS: 129 17:08:06 -142.841888 120.8563 BFGS: 130 17:08:06 -142.827629 167.0554 BFGS: 131 17:08:06 -142.858663 61.0038 BFGS: 132 17:08:06 -143.563133 47.0293 BFGS: 133 17:08:06 -143.663636 52.1648 BFGS: 134 17:08:06 -142.920747 101.3455 BFGS: 135 17:08:06 -141.055808 212.5376 BFGS: 136 17:08:06 -142.364649 127.4857 BFGS: 137 17:08:06 -141.878358 82.5561 BFGS: 138 17:08:06 -142.686722 112.5031 BFGS: 139 17:08:06 -142.600320 96.9179 BFGS: 140 17:08:06 -143.731604 56.1763 BFGS: 141 17:08:06 -144.053327 52.7798 BFGS: 142 17:08:06 -142.224974 151.5230 BFGS: 143 17:08:06 -143.514143 63.3740 BFGS: 144 17:08:06 -144.145423 26.7182 BFGS: 145 17:08:06 -144.244305 25.0888 BFGS: 146 17:08:06 -144.409841 17.8420 BFGS: 147 17:08:06 -144.595616 39.2053 BFGS: 148 17:08:06 -144.610902 64.6466 BFGS: 149 17:08:06 -144.440333 91.1949 BFGS: 150 17:08:06 -144.379701 105.5777 BFGS: 151 17:08:06 -144.886378 23.0616 BFGS: 152 17:08:06 -144.039504 148.4698 BFGS: 153 17:08:06 -142.746274 93.3247 BFGS: 154 17:08:06 -143.127842 235.7906 BFGS: 155 17:08:07 -143.775435 124.2296 BFGS: 156 17:08:07 -144.461694 87.6949 BFGS: 157 17:08:07 -144.777952 71.8684 BFGS: 158 17:08:07 -144.931527 106.6824 BFGS: 159 17:08:07 -145.103889 50.4651 BFGS: 160 17:08:07 -145.221671 40.5373 BFGS: 161 17:08:07 -144.934672 568.0727 BFGS: 162 17:08:07 -145.280767 207.6764 BFGS: 163 17:08:07 -144.992700 154.1212 BFGS: 164 17:08:07 -145.309219 70.6318 BFGS: 165 17:08:07 -145.397671 316.0890 BFGS: 166 17:08:07 -145.503580 73.2282 BFGS: 167 17:08:07 -145.582977 28.7156 BFGS: 168 17:08:07 -145.742621 71.3327 BFGS: 169 17:08:07 -145.873174 185.2273 BFGS: 170 17:08:07 -145.753256 1311.3563 BFGS: 171 17:08:07 -145.232703 4373.0844 BFGS: 172 17:08:07 -143.520244 1854.5404 BFGS: 173 17:08:07 -143.779596 436.7092 BFGS: 174 17:08:07 -144.317905 286.2207 BFGS: 175 17:08:07 -144.757316 148.3948 BFGS: 176 17:08:07 -145.300782 181.1533 BFGS: 177 17:08:07 -145.552388 232.9274 BFGS: 178 17:08:07 -145.821870 281.5506 BFGS: 179 17:08:07 -146.090121 339.8132 BFGS: 180 17:08:07 -146.350518 174.9490 BFGS: 181 17:08:07 -146.525558 131.2434 BFGS: 182 17:08:07 -146.715973 140.0032 BFGS: 183 17:08:07 -143.974925 612.5492 BFGS: 184 17:08:07 -146.917428 262.7083 BFGS: 185 17:08:07 -146.972042 222.3931 BFGS: 186 17:08:07 -147.117824 126.3877 BFGS: 187 17:08:07 -147.222622 308.9395 BFGS: 188 17:08:07 -147.350696 225.9246 BFGS: 189 17:08:07 -147.474883 195.3373 BFGS: 190 17:08:07 -147.602140 167.0930 BFGS: 191 17:08:08 -147.724941 134.6614 BFGS: 192 17:08:08 -147.849663 137.1253 BFGS: 193 17:08:08 -147.969422 295.3187 BFGS: 194 17:08:08 -148.086495 385.5910 BFGS: 195 17:08:08 -148.206873 470.2587 BFGS: 196 17:08:08 -148.345528 518.0321 BFGS: 197 17:08:08 -148.498744 522.8614 BFGS: 198 17:08:08 -148.661984 516.8001 BFGS: 199 17:08:08 -148.840945 495.9291 BFGS: 200 17:08:08 -149.025668 483.1095 BFGS: 201 17:08:08 -149.261408 766.3417 BFGS: 202 17:08:08 -149.551659 1020.2753 BFGS: 203 17:08:08 -149.822046 1662.3436 BFGS: 204 17:08:08 -150.362686 826.4271 BFGS: 205 17:08:08 -150.566893 4140.6373 BFGS: 206 17:08:08 -150.997812 1823.6446 BFGS: 207 17:08:08 -151.343185 1766.7771 BFGS: 208 17:08:08 -151.714510 1615.9944 BFGS: 209 17:08:08 -152.130416 1278.8726 BFGS: 210 17:08:08 -152.521886 716.8838 BFGS: 211 17:08:08 -152.875063 381.8908 BFGS: 212 17:08:08 -153.198396 838.6734 BFGS: 213 17:08:08 -153.508789 974.0357 BFGS: 214 17:08:08 -153.829696 1072.8379 BFGS: 215 17:08:08 -154.156374 1189.7842 BFGS: 216 17:08:08 -154.490845 1255.8942 BFGS: 217 17:08:08 -154.841971 1349.4575 BFGS: 218 17:08:09 -155.197131 1504.6311 BFGS: 219 17:08:09 -155.569660 1684.1339 BFGS: 220 17:08:09 -155.914002 1657.0516 BFGS: 221 17:08:09 -156.264319 1598.9805 BFGS: 222 17:08:09 -156.612906 1616.2375 BFGS: 223 17:08:09 -156.955169 1500.8390 BFGS: 224 17:08:09 -157.275933 1427.1502 BFGS: 225 17:08:09 -157.576965 1330.9196 BFGS: 226 17:08:09 -157.931771 1256.0924 BFGS: 227 17:08:09 -158.239422 1272.7035 BFGS: 228 17:08:09 -158.004645 1651.7260 BFGS: 229 17:08:09 -158.535693 1166.6519 BFGS: 230 17:08:09 -159.000066 1139.4311 BFGS: 231 17:08:09 -159.429703 1093.9696 BFGS: 232 17:08:09 -159.722274 993.3694 BFGS: 233 17:08:09 -159.944033 905.3455 BFGS: 234 17:08:09 -160.184797 730.4257 BFGS: 235 17:08:09 -160.442566 655.5774 BFGS: 236 17:08:09 -160.743032 566.0907 BFGS: 237 17:08:09 -161.085659 527.8167 BFGS: 238 17:08:09 -161.457261 480.9558 BFGS: 239 17:08:09 -161.860515 457.8236 BFGS: 240 17:08:09 -162.273473 429.3811 BFGS: 241 17:08:09 -162.691289 416.0528 BFGS: 242 17:08:09 -163.100993 398.0826 BFGS: 243 17:08:09 -163.503490 387.6278 BFGS: 244 17:08:09 -163.899209 375.8041 BFGS: 245 17:08:09 -164.296686 369.1754 BFGS: 246 17:08:09 -164.687562 360.1113 BFGS: 247 17:08:09 -165.077650 351.4448 BFGS: 248 17:08:09 -165.462331 342.0571 BFGS: 249 17:08:09 -165.839585 332.9808 BFGS: 250 17:08:09 -166.206163 323.5036 BFGS: 251 17:08:09 -166.562476 314.2625 BFGS: 252 17:08:10 -166.908328 304.4809 BFGS: 253 17:08:10 -167.242467 294.7203 BFGS: 254 17:08:10 -167.563636 287.4555 BFGS: 255 17:08:10 -167.871557 291.8948 BFGS: 256 17:08:10 -168.166166 296.6473 BFGS: 257 17:08:10 -168.448035 301.6764 BFGS: 258 17:08:10 -168.718057 306.9184 BFGS: 259 17:08:10 -168.976187 312.4050 BFGS: 260 17:08:10 -169.225132 317.9390 BFGS: 261 17:08:10 -169.466444 323.2348 BFGS: 262 17:08:10 -169.700252 328.1345 BFGS: 263 17:08:10 -169.926746 332.3998 BFGS: 264 17:08:10 -170.144950 335.8610 BFGS: 265 17:08:10 -170.344584 338.0213 BFGS: 266 17:08:10 -170.540656 337.5687 BFGS: 267 17:08:10 -170.733162 331.5336 BFGS: 268 17:08:10 -170.816860 322.6104 BFGS: 269 17:08:10 -171.003521 299.1796 BFGS: 270 17:08:10 -170.790317 264.7735 BFGS: 271 17:08:10 -170.862423 287.6357 BFGS: 272 17:08:10 -171.159541 303.5469 BFGS: 273 17:08:10 -171.402035 287.2374 BFGS: 274 17:08:10 -171.628180 240.1305 BFGS: 275 17:08:10 -171.828472 156.6921 BFGS: 276 17:08:10 -171.992013 138.1357 BFGS: 277 17:08:10 -172.142568 219.6970 BFGS: 278 17:08:10 -172.318288 213.0573 BFGS: 279 17:08:10 -172.510596 262.4462 BFGS: 280 17:08:11 -172.722735 348.2669 BFGS: 281 17:08:11 -172.633415 424.3892 BFGS: 282 17:08:11 -172.400485 513.9248 BFGS: 283 17:08:11 -172.870248 224.6760 BFGS: 284 17:08:11 -173.101414 194.2401 BFGS: 285 17:08:11 -173.330989 196.7440 BFGS: 286 17:08:11 -173.574444 266.4594 BFGS: 287 17:08:11 -173.788551 324.7757 BFGS: 288 17:08:11 -174.118995 299.9713 BFGS: 289 17:08:11 -174.526810 252.3270 BFGS: 290 17:08:11 -174.968854 205.4215 BFGS: 291 17:08:11 -175.456385 149.1559 BFGS: 292 17:08:11 -175.903442 155.0048 BFGS: 293 17:08:11 -176.315905 177.3401 BFGS: 294 17:08:11 -176.700631 189.5609 BFGS: 295 17:08:11 -177.067460 201.7291 BFGS: 296 17:08:11 -177.423884 270.8958 BFGS: 297 17:08:11 -177.776670 336.9569 BFGS: 298 17:08:11 -178.131931 399.3154 BFGS: 299 17:08:11 -178.489287 455.1052 BFGS: 300 17:08:11 -178.834957 502.3209 BFGS: 301 17:08:11 -179.175538 542.4247 BFGS: 302 17:08:11 -179.515790 576.9681 BFGS: 303 17:08:11 -179.857104 608.4606 BFGS: 304 17:08:11 -180.196737 638.2501 BFGS: 305 17:08:12 -180.538579 666.7528 BFGS: 306 17:08:12 -180.889366 694.9750 BFGS: 307 17:08:12 -181.255592 722.7390 BFGS: 308 17:08:12 -181.640350 748.5961 BFGS: 309 17:08:12 -182.045746 770.9730 BFGS: 310 17:08:12 -182.466995 790.1332 BFGS: 311 17:08:12 -182.877610 809.1004 BFGS: 312 17:08:12 -183.364970 817.9412 BFGS: 313 17:08:12 -183.914375 819.0833 BFGS: 314 17:08:12 -184.491342 813.8452 BFGS: 315 17:08:12 -185.086391 804.7301 BFGS: 316 17:08:12 -185.662007 796.4934 BFGS: 317 17:08:12 -186.222935 781.0778 BFGS: 318 17:08:12 -186.807846 745.3579 BFGS: 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1672.7196 BFGS: 642 17:08:21 -253.608780 1737.8707 BFGS: 643 17:08:21 -253.630530 1710.2756 BFGS: 644 17:08:21 -253.644585 1707.9747 BFGS: 645 17:08:21 -253.663410 1678.8662 BFGS: 646 17:08:21 -253.681835 1671.8509 BFGS: 647 17:08:21 -253.698272 1618.0131 BFGS: 648 17:08:21 -253.715425 1607.7821 BFGS: 649 17:08:21 -253.730683 1617.5563 BFGS: 650 17:08:21 -253.745844 1631.1839 BFGS: 651 17:08:21 -253.761638 1647.1943 BFGS: 652 17:08:21 -253.778286 1662.1003 BFGS: 653 17:08:21 -253.795234 1674.5372 BFGS: 654 17:08:21 -253.812001 1683.0076 BFGS: 655 17:08:21 -253.828659 1693.0053 BFGS: 656 17:08:21 -253.845747 1697.5743 BFGS: 657 17:08:21 -253.860614 1689.1573 BFGS: 658 17:08:22 -253.877143 1669.7292 BFGS: 659 17:08:22 -253.891273 1650.6190 BFGS: 660 17:08:22 -253.907037 1638.0481 BFGS: 661 17:08:22 -253.919692 1640.8203 BFGS: 662 17:08:22 -253.929321 1653.7245 BFGS: 663 17:08:22 -253.937459 1668.2499 BFGS: 664 17:08:22 -253.945498 1681.6340 BFGS: 665 17:08:22 -253.954188 1691.4917 BFGS: 666 17:08:22 -253.963951 1698.0182 BFGS: 667 17:08:22 -253.974774 1701.1039 BFGS: 668 17:08:22 -253.986558 1701.7679 BFGS: 669 17:08:22 -253.999080 1700.4549 BFGS: 670 17:08:22 -254.012169 1697.8119 BFGS: 671 17:08:22 -254.025558 1694.1650 BFGS: 672 17:08:22 -254.038900 1689.9448 BFGS: 673 17:08:22 -254.052114 1685.3675 BFGS: 674 17:08:22 -254.065109 1680.6601 BFGS: 675 17:08:22 -254.077777 1675.9997 BFGS: 676 17:08:22 -254.090000 1671.5873 BFGS: 677 17:08:22 -254.101643 1667.6448 BFGS: 678 17:08:22 -254.112561 1664.4502 BFGS: 679 17:08:22 -254.122593 1662.3733 BFGS: 680 17:08:22 -254.131569 1661.9537 BFGS: 681 17:08:22 -254.139316 1664.0698 BFGS: 682 17:08:22 -254.145701 1670.4339 BFGS: 683 17:08:22 -254.150795 1685.4382 BFGS: 684 17:08:22 -254.153912 1699.4204 BFGS: 685 17:08:22 -254.161223 1765.0335 BFGS: 686 17:08:22 -254.167067 1824.9400 BFGS: 687 17:08:22 -254.173479 1894.5141 BFGS: 688 17:08:22 -254.180678 1982.7087 BFGS: 689 17:08:22 -254.188993 2103.2014 BFGS: 690 17:08:22 -254.198189 2265.4596 BFGS: 691 17:08:22 -254.208101 2483.6260 BFGS: 692 17:08:22 -254.218229 2765.8301 BFGS: 693 17:08:22 -254.228407 3103.2435 BFGS: 694 17:08:22 -254.238732 3410.2488 BFGS: 695 17:08:22 -254.248703 3570.2985 BFGS: 696 17:08:22 -254.258543 3674.3186 BFGS: 697 17:08:22 -254.269987 3729.1589 BFGS: 698 17:08:22 -254.284448 3817.9511 BFGS: 699 17:08:22 -254.303560 3935.7121 BFGS: 700 17:08:23 -254.328148 4193.3862 BFGS: 701 17:08:23 -254.359483 4584.5654 BFGS: 702 17:08:23 -254.394468 5237.4526 BFGS: 703 17:08:23 -254.435374 5777.6098 BFGS: 704 17:08:23 -254.470955 6716.8815 BFGS: 705 17:08:23 -254.511421 6092.2257 BFGS: 706 17:08:23 -254.561695 5245.8106 BFGS: 707 17:08:23 -254.595650 3106.5622 BFGS: 708 17:08:23 -254.594017 5037.8344 BFGS: 709 17:08:23 -254.647048 2756.8964 BFGS: 710 17:08:23 -254.702193 2171.0112 BFGS: 711 17:08:23 -254.725757 3806.8556 BFGS: 712 17:08:23 -254.763263 1990.9027 BFGS: 713 17:08:23 -254.785697 2311.8156 BFGS: 714 17:08:23 -254.805418 2090.8352 BFGS: 715 17:08:23 -254.824049 1819.0519 BFGS: 716 17:08:23 -254.840532 1728.9185 BFGS: 717 17:08:23 -254.855553 1598.3340 BFGS: 718 17:08:23 -254.868724 1512.6435 BFGS: 719 17:08:23 -254.880206 1428.6339 BFGS: 720 17:08:23 -254.889974 1378.1487 BFGS: 721 17:08:23 -254.898230 1376.0163 BFGS: 722 17:08:23 -254.905298 1734.0688 BFGS: 723 17:08:23 -254.911711 2084.7205 BFGS: 724 17:08:23 -254.918096 2419.0776 BFGS: 725 17:08:23 -254.925109 2785.2752 BFGS: 726 17:08:23 -254.933309 3247.4960 Minimization stalled after 727 steps. Maximum force component: 3985.158456367154 eV/Angstrom Maximum stress component: 0.029556196846687886 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[2.15677578e-01 2.42283616e-01 2.66858745e-01] [7.84322422e-01 7.57716384e-01 7.33141255e-01] [3.63317593e-06 5.00013404e-01 4.83775573e-06] [9.99996367e-01 4.99986596e-01 9.99995162e-01] [9.99999986e-01 4.99999851e-01 9.99999954e-01] [1.36323812e-08 5.00000149e-01 4.63113226e-08] [2.15561250e-01 2.42705406e-01 2.66432163e-01] [7.84438750e-01 7.57294594e-01 7.33567837e-01] [2.15208744e-01 2.43746905e-01 2.65429696e-01] [7.84791256e-01 7.56253095e-01 7.34570304e-01] [2.20352529e-01 2.38035830e-01 2.71266287e-01] [7.79647471e-01 7.61964170e-01 7.28733713e-01] [4.94940207e-01 4.48129642e-02 5.18753465e-01] [5.05059793e-01 9.55187036e-01 4.81246535e-01] [4.12726724e-01 4.00859897e-01 8.47233584e-02] [5.87273276e-01 5.99140103e-01 9.15276642e-01] [3.17383473e-01 9.10185709e-01 9.61597346e-02] [6.82616527e-01 8.98142915e-02 9.03840265e-01] [4.00110124e-01 6.59357298e-01 3.79159444e-01] [5.99889876e-01 3.40642702e-01 6.20840556e-01] [9.02196434e-01 8.39693651e-01 1.64587823e-01] [9.78035663e-02 1.60306349e-01 8.35412177e-01]] cellpar = Cell([[4.320738713701057, 0.33355110338614363, -0.9112671750886155], [-2.399629834884581, 5.628099463507571, 0.08540533964110728], [4.353567109865532, -2.227144022760744, 10.593202092470198]]) forces = [[-1.50968181e+01 2.88083504e+01 2.83841788e+01] [ 1.50968181e+01 -2.88083504e+01 -2.83841788e+01] [ 3.98515846e+03 2.02849516e+02 -6.75185678e+02] [-3.98515846e+03 -2.02849516e+02 6.75185678e+02] [ 3.37813259e+03 -3.70642445e+01 -3.02700702e+02] [-3.37813259e+03 3.70642445e+01 3.02700702e+02] [ 1.34087829e+01 1.04435020e+00 -5.21038721e+00] [-1.34087829e+01 -1.04435020e+00 5.21038721e+00] [ 2.01213109e+01 -2.45778964e+01 -2.23123684e+01] [-2.01213109e+01 2.45778964e+01 2.23123684e+01] [-1.81668712e+01 -5.01098247e+00 -1.20984970e+00] [ 1.81668712e+01 5.01098247e+00 1.20984970e+00] [ 7.60995701e-01 -2.31206503e+00 -2.07751029e+00] [-7.60995701e-01 2.31206503e+00 2.07751029e+00] [-1.73561001e-01 2.15015078e-01 1.47639091e+00] [ 1.73561001e-01 -2.15015078e-01 -1.47639091e+00] [-8.58401446e-02 -7.09295850e-01 9.89309855e-01] [ 8.58401446e-02 7.09295850e-01 -9.89309855e-01] [-5.76161065e-02 8.08462782e-01 2.46812543e-01] [ 5.76161065e-02 -8.08462782e-01 -2.46812543e-01] [-1.20932022e-01 2.01373835e-01 6.73809908e-01] [ 1.20932022e-01 -2.01373835e-01 -6.73809908e-01]] stress = [ 0.0295562 0.00869083 0.02683884 -0.00468808 0.02625773 -0.027466 ] energy per atom = -11.587877681422428 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2