element(s): ['O', 'Ti'] AFLOW prototype label: A11B6_aP34_2_11i_6i 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', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7094', '1.73682', '1.2747399', '89.2224', '108.59', '100.0086', '0.4241085', '0.93304981', '0.70226959', '0.19735013', '0.53107328', '0.44105015', '0.45425289', '0.56471631', '0.16327253', '0.99107266', '0.61233877', '0.085792189', '0.18046651', '0.65208459', '0.80001631', '0.67011304', '0.72062568', '0.74491502', '0.93397481', '0.75151145', '0.41889351', '0.44060724', '0.79535338', '0.35056967', '0.63042058', '0.84728778', '0.074769992', '0.1206794', '0.8963194', '0.020134531', '0.90605718', '0.97196777', '0.64043135', '0.75914151', '0.91701917', '0.85167086', '0.77394915', '0.90763428', '0.36102263', '0.30820007', '0.74354035', '0.074465868', '0.30065573', '0.74041063', '0.56697535', '0.8187919', '0.56514961', '0.80194026', '0.81191384', '0.56045675', '0.29718483'] 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', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.4241085 0.93304981 0.70226959] [0.19735013 0.53107328 0.44105015] [0.45425289 0.56471631 0.16327253] [0.99107266 0.61233877 0.08579219] [0.18046651 0.65208459 0.80001631] [0.67011304 0.72062568 0.74491502] [0.93397481 0.75151145 0.41889351] [0.44060724 0.79535338 0.35056967] [0.63042058 0.84728778 0.07476999] [0.1206794 0.8963194 0.02013453] [0.90605718 0.97196777 0.64043135] [0.75914151 0.91701917 0.85167086] [0.77394915 0.90763428 0.36102263] [0.30820007 0.74354035 0.07446587] [0.30065573 0.74041063 0.56697535] [0.8187919 0.56514961 0.80194026] [0.81191384 0.56045675 0.29718483]] spacegroup = 2 cell = [[5.7094, 0, 0], [-1.7233958326809, 9.7652920716125, 0], [-2.3201819143012, -0.30917173979777, 6.8913317087382]] ========================================= Step Time Energy fmax BFGS: 0 12:35:41 -111.146947 3.0553 BFGS: 1 12:35:41 -112.969931 2.3161 BFGS: 2 12:35:41 -114.925220 1.9919 BFGS: 3 12:35:41 -116.450902 1.8803 BFGS: 4 12:35:41 -117.619757 1.8639 BFGS: 5 12:35:41 -118.657537 1.9237 BFGS: 6 12:35:41 -119.656507 1.9748 BFGS: 7 12:35:41 -120.649684 2.0331 BFGS: 8 12:35:41 -121.637479 2.1287 BFGS: 9 12:35:41 -122.630610 2.3167 BFGS: 10 12:35:41 -123.675070 2.7064 BFGS: 11 12:35:41 -124.765989 3.1488 BFGS: 12 12:35:41 -125.862862 3.5371 BFGS: 13 12:35:41 -126.964638 3.8482 BFGS: 14 12:35:41 -128.081966 4.0722 BFGS: 15 12:35:41 -129.229750 4.2088 BFGS: 16 12:35:41 -130.431174 4.2930 BFGS: 17 12:35:42 -131.663455 4.2979 BFGS: 18 12:35:42 -132.903654 4.2359 BFGS: 19 12:35:42 -134.168880 4.1285 BFGS: 20 12:35:42 -135.530233 4.0057 BFGS: 21 12:35:42 -136.832879 3.8897 BFGS: 22 12:35:42 -138.141947 3.9544 BFGS: 23 12:35:42 -139.411090 4.0337 BFGS: 24 12:35:42 -140.710526 4.0985 BFGS: 25 12:35:42 -142.022891 4.1375 BFGS: 26 12:35:42 -143.338403 4.0998 BFGS: 27 12:35:42 -144.693458 4.0357 BFGS: 28 12:35:42 -145.941212 3.8666 BFGS: 29 12:35:42 -146.695862 3.6250 BFGS: 30 12:35:42 -147.441746 3.3302 BFGS: 31 12:35:42 -148.178494 3.0744 BFGS: 32 12:35:42 -148.903785 3.0818 BFGS: 33 12:35:42 -149.603495 3.3762 BFGS: 34 12:35:42 -150.261992 2.8764 BFGS: 35 12:35:42 -150.801378 12.5726 BFGS: 36 12:35:43 -151.277545 29.8653 BFGS: 37 12:35:43 -151.545972 8.4632 BFGS: 38 12:35:43 -151.885995 11.7370 BFGS: 39 12:35:43 -152.341021 7.7237 BFGS: 40 12:35:43 -152.834944 5.8936 BFGS: 41 12:35:43 -153.357861 4.4308 BFGS: 42 12:35:43 -153.912742 4.2684 BFGS: 43 12:35:43 -154.491895 4.4216 BFGS: 44 12:35:43 -155.089218 4.5605 BFGS: 45 12:35:43 -155.704239 4.6822 BFGS: 46 12:35:43 -156.326942 4.7901 BFGS: 47 12:35:43 -156.946389 4.8848 BFGS: 48 12:35:43 -157.564958 4.9609 BFGS: 49 12:35:43 -158.184838 5.0126 BFGS: 50 12:35:43 -158.805873 5.0279 BFGS: 51 12:35:43 -159.438398 5.0039 BFGS: 52 12:35:43 -160.077688 4.9770 BFGS: 53 12:35:43 -160.752050 4.9402 BFGS: 54 12:35:43 -161.338400 4.8866 BFGS: 55 12:35:43 -161.971161 4.7664 BFGS: 56 12:35:43 -162.593086 4.6449 BFGS: 57 12:35:43 -163.207372 4.5212 BFGS: 58 12:35:43 -163.815240 4.3992 BFGS: 59 12:35:43 -164.419364 4.2760 BFGS: 60 12:35:43 -165.020600 4.1526 BFGS: 61 12:35:43 -165.621247 4.0277 BFGS: 62 12:35:43 -166.216961 3.9047 BFGS: 63 12:35:43 -166.805804 3.7862 BFGS: 64 12:35:43 -167.390773 3.6743 BFGS: 65 12:35:43 -167.972149 3.5699 BFGS: 66 12:35:43 -168.555067 3.4728 BFGS: 67 12:35:44 -169.139715 3.5710 BFGS: 68 12:35:44 -169.724837 3.6804 BFGS: 69 12:35:44 -170.310910 3.7810 BFGS: 70 12:35:44 -170.934627 3.8751 BFGS: 71 12:35:44 -171.603267 3.9254 BFGS: 72 12:35:44 -172.338560 3.9357 BFGS: 73 12:35:44 -173.147972 3.8719 BFGS: 74 12:35:44 -173.925827 3.7535 BFGS: 75 12:35:44 -174.724477 3.6261 BFGS: 76 12:35:44 -175.604075 3.4862 BFGS: 77 12:35:44 -176.597480 3.8508 BFGS: 78 12:35:44 -177.575227 4.1854 BFGS: 79 12:35:44 -178.441453 5.7519 BFGS: 80 12:35:44 -179.533224 6.9448 BFGS: 81 12:35:44 -180.500450 5.3300 BFGS: 82 12:35:44 -181.589417 4.5567 BFGS: 83 12:35:44 -182.622184 4.3742 BFGS: 84 12:35:44 -183.644232 4.2776 BFGS: 85 12:35:44 -184.590128 4.3990 BFGS: 86 12:35:44 -185.532783 4.3508 BFGS: 87 12:35:44 -186.428459 4.1285 BFGS: 88 12:35:44 -187.293935 3.8178 BFGS: 89 12:35:44 -188.120446 3.6630 BFGS: 90 12:35:44 -188.915388 21.6835 BFGS: 91 12:35:44 -188.929792 24.8434 BFGS: 92 12:35:44 -190.360098 24.6155 BFGS: 93 12:35:44 -191.060120 8.2401 BFGS: 94 12:35:44 -191.854164 12.9185 BFGS: 95 12:35:44 -192.791360 8.7991 BFGS: 96 12:35:44 -193.790243 6.0345 BFGS: 97 12:35:44 -194.780523 7.0116 BFGS: 98 12:35:44 -195.984448 11.4037 BFGS: 99 12:35:45 -197.094150 15.0512 BFGS: 100 12:35:45 -198.425057 16.6311 BFGS: 101 12:35:45 -199.698482 15.6759 BFGS: 102 12:35:45 -200.882500 13.5014 BFGS: 103 12:35:45 -202.058646 11.6934 BFGS: 104 12:35:45 -203.248259 10.2741 BFGS: 105 12:35:45 -204.409054 8.9435 BFGS: 106 12:35:45 -205.492145 8.1617 BFGS: 107 12:35:45 -206.475006 8.0406 BFGS: 108 12:35:45 -207.373373 7.7980 BFGS: 109 12:35:45 -208.201448 7.5610 BFGS: 110 12:35:45 -209.013913 7.3711 BFGS: 111 12:35:45 -210.021752 10.7219 BFGS: 112 12:35:45 -210.938571 9.3917 BFGS: 113 12:35:45 -212.089755 8.4605 BFGS: 114 12:35:45 -213.208511 7.3136 BFGS: 115 12:35:45 -214.323366 9.2420 BFGS: 116 12:35:45 -215.527582 12.5633 BFGS: 117 12:35:45 -216.106666 63.4374 BFGS: 118 12:35:45 -217.485683 35.2294 BFGS: 119 12:35:45 -218.524959 22.5591 BFGS: 120 12:35:45 -219.303777 41.1756 BFGS: 121 12:35:45 -220.051085 24.5029 BFGS: 122 12:35:45 -220.839265 29.1842 BFGS: 123 12:35:45 -221.680766 23.7619 BFGS: 124 12:35:45 -222.531770 22.7211 BFGS: 125 12:35:45 -223.381733 20.3856 BFGS: 126 12:35:45 -224.232158 16.8054 BFGS: 127 12:35:45 -225.081874 9.9709 BFGS: 128 12:35:45 -225.948976 9.7816 BFGS: 129 12:35:45 -226.850912 8.5165 BFGS: 130 12:35:45 -227.787030 11.0354 BFGS: 131 12:35:45 -228.733877 14.2618 BFGS: 132 12:35:45 -229.686600 17.9717 BFGS: 133 12:35:45 -230.641941 21.9086 BFGS: 134 12:35:45 -231.661039 22.3492 BFGS: 135 12:35:45 -232.812891 32.7580 BFGS: 136 12:35:45 -234.119031 19.4250 BFGS: 137 12:35:45 -235.467968 19.6959 BFGS: 138 12:35:46 -236.980353 18.0885 BFGS: 139 12:35:46 -238.876909 14.5226 BFGS: 140 12:35:46 -241.009136 14.4725 BFGS: 141 12:35:46 -243.499237 14.7190 BFGS: 142 12:35:46 -246.244591 13.3876 BFGS: 143 12:35:46 -248.803936 10.3551 BFGS: 144 12:35:46 -251.473364 10.1857 BFGS: 145 12:35:46 -254.245538 10.0605 BFGS: 146 12:35:46 -257.075497 10.0871 BFGS: 147 12:35:46 -260.073968 10.2188 BFGS: 148 12:35:46 -262.414772 10.1646 BFGS: 149 12:35:46 -265.153866 10.2415 BFGS: 150 12:35:46 -267.568752 10.4523 BFGS: 151 12:35:46 -269.851348 10.6310 BFGS: 152 12:35:46 -272.080546 10.7921 BFGS: 153 12:35:46 -274.257202 10.9450 BFGS: 154 12:35:46 -276.420727 11.0965 BFGS: 155 12:35:46 -278.627338 13.4829 BFGS: 156 12:35:46 -280.514055 13.6222 BFGS: 157 12:35:46 -282.441692 12.9430 BFGS: 158 12:35:46 -284.407616 12.6920 BFGS: 159 12:35:46 -286.351798 12.4053 BFGS: 160 12:35:46 -288.281194 12.2589 BFGS: 161 12:35:46 -290.189768 12.3624 BFGS: 162 12:35:46 -292.013493 12.5581 BFGS: 163 12:35:46 -293.752310 12.7529 BFGS: 164 12:35:46 -295.491244 12.9486 BFGS: 165 12:35:47 -297.440761 13.1376 BFGS: 166 12:35:47 -299.426803 13.3154 BFGS: 167 12:35:47 -301.650696 13.5081 BFGS: 168 12:35:47 -304.262490 13.7138 BFGS: 169 12:35:47 -307.169179 13.8660 BFGS: 170 12:35:47 -310.003629 13.9838 BFGS: 171 12:35:47 -312.592298 14.2207 BFGS: 172 12:35:47 -315.748302 15.3520 BFGS: 173 12:35:47 -318.438050 19.8948 BFGS: 174 12:35:47 -321.303787 15.6861 BFGS: 175 12:35:47 -324.412804 17.7129 BFGS: 176 12:35:47 -327.539361 17.7901 BFGS: 177 12:35:47 -330.427606 17.9548 BFGS: 178 12:35:47 -332.991381 18.1346 BFGS: 179 12:35:47 -335.610477 18.3463 BFGS: 180 12:35:47 -338.464509 18.4689 BFGS: 181 12:35:47 -341.208957 18.4769 BFGS: 182 12:35:47 -344.273409 18.5504 BFGS: 183 12:35:47 -346.570205 18.4297 BFGS: 184 12:35:47 -348.776718 18.2816 BFGS: 185 12:35:47 -351.044189 18.6557 BFGS: 186 12:35:47 -353.598258 18.7265 BFGS: 187 12:35:47 -356.584517 18.9685 BFGS: 188 12:35:47 -359.556663 19.3994 BFGS: 189 12:35:47 -362.532572 19.8391 BFGS: 190 12:35:47 -365.601193 20.1527 BFGS: 191 12:35:48 -368.609577 20.3154 BFGS: 192 12:35:48 -371.656469 20.4201 BFGS: 193 12:35:48 -374.715806 20.4787 BFGS: 194 12:35:48 -377.766933 20.4831 BFGS: 195 12:35:48 -380.763400 20.4859 BFGS: 196 12:35:48 -383.693659 20.4813 BFGS: 197 12:35:48 -386.515447 20.4394 BFGS: 198 12:35:48 -389.219152 20.2185 BFGS: 199 12:35:48 -391.850677 19.8836 BFGS: 200 12:35:48 -394.461776 19.4651 BFGS: 201 12:35:48 -397.030968 19.6924 BFGS: 202 12:35:48 -399.551344 20.1318 BFGS: 203 12:35:48 -401.967654 20.6171 BFGS: 204 12:35:48 -404.309475 21.1539 BFGS: 205 12:35:48 -406.545028 22.3257 BFGS: 206 12:35:48 -408.682215 69.1023 BFGS: 207 12:35:48 -410.836832 40.1671 BFGS: 208 12:35:48 -412.743355 42.3865 BFGS: 209 12:35:48 -414.729324 40.5710 BFGS: 210 12:35:48 -417.073276 42.2683 BFGS: 211 12:35:48 -419.444672 42.2766 BFGS: 212 12:35:49 -421.682573 41.0221 BFGS: 213 12:35:49 -423.955417 40.9139 BFGS: 214 12:35:49 -425.970973 39.6531 BFGS: 215 12:35:49 -427.944132 39.1262 BFGS: 216 12:35:49 -429.796102 38.0566 BFGS: 217 12:35:49 -431.609753 36.9110 BFGS: 218 12:35:49 -433.421478 36.0227 BFGS: 219 12:35:49 -435.086907 34.3303 BFGS: 220 12:35:49 -436.866061 32.7341 BFGS: 221 12:35:49 -438.729941 32.2616 BFGS: 222 12:35:49 -440.500245 30.9974 BFGS: 223 12:35:49 -442.360711 30.4602 BFGS: 224 12:35:49 -444.296904 30.5756 BFGS: 225 12:35:49 -446.305971 30.4881 BFGS: 226 12:35:49 -448.230188 41.0950 BFGS: 227 12:35:49 -450.102312 30.4557 BFGS: 228 12:35:49 -451.998554 41.9301 BFGS: 229 12:35:49 -453.895354 30.1987 BFGS: 230 12:35:49 -455.757187 39.5584 BFGS: 231 12:35:49 -457.546282 47.1738 BFGS: 232 12:35:49 -459.366698 53.4527 BFGS: 233 12:35:49 -461.135244 60.7852 BFGS: 234 12:35:49 -462.943408 68.4867 BFGS: 235 12:35:49 -464.648525 83.8341 BFGS: 236 12:35:49 -466.524607 100.8321 BFGS: 237 12:35:50 -468.426906 86.7901 BFGS: 238 12:35:50 -470.405023 54.7384 BFGS: 239 12:35:50 -472.367759 59.8038 BFGS: 240 12:35:50 -474.323702 61.5302 BFGS: 241 12:35:50 -476.169706 70.1947 BFGS: 242 12:35:50 -477.961694 80.3089 BFGS: 243 12:35:50 -479.837385 84.0191 BFGS: 244 12:35:50 -481.707214 87.8767 BFGS: 245 12:35:50 -483.641292 84.0199 BFGS: 246 12:35:50 -485.637074 90.5720 BFGS: 247 12:35:50 -487.601030 122.5559 BFGS: 248 12:35:50 -489.275412 853.3088 BFGS: 249 12:35:50 -491.231703 623.2840 BFGS: 250 12:35:50 -493.321132 349.3701 BFGS: 251 12:35:50 -496.710166 217.2947 BFGS: 252 12:35:50 -499.448677 203.1000 BFGS: 253 12:35:50 -503.112478 142.1575 BFGS: 254 12:35:50 -506.618236 145.8403 BFGS: 255 12:35:50 -511.725388 187.7974 BFGS: 256 12:35:50 -514.974206 119.4449 BFGS: 257 12:35:50 -517.164371 144.7369 BFGS: 258 12:35:50 -520.363476 164.6237 BFGS: 259 12:35:50 -524.369425 150.3575 BFGS: 260 12:35:50 -528.466582 116.7836 BFGS: 261 12:35:50 -531.978462 111.0605 BFGS: 262 12:35:50 -535.213058 93.3849 BFGS: 263 12:35:50 -537.497969 84.2987 BFGS: 264 12:35:50 -538.075132 82.0466 BFGS: 265 12:35:51 -541.227566 77.9256 BFGS: 266 12:35:51 -544.506067 87.3284 BFGS: 267 12:35:51 -547.765551 86.1769 BFGS: 268 12:35:51 -550.614113 110.7141 BFGS: 269 12:35:51 -553.311094 83.6361 BFGS: 270 12:35:51 -555.699238 85.8327 BFGS: 271 12:35:51 -558.190120 103.3418 BFGS: 272 12:35:51 -560.458236 128.3597 BFGS: 273 12:35:51 -562.710403 135.4360 BFGS: 274 12:35:51 -565.002194 134.9313 BFGS: 275 12:35:51 -567.178673 135.6433 BFGS: 276 12:35:51 -569.373658 122.4166 BFGS: 277 12:35:51 -571.556158 106.4749 BFGS: 278 12:35:51 -573.660641 115.4051 BFGS: 279 12:35:51 -575.632794 124.4842 BFGS: 280 12:35:51 -577.509603 116.2501 BFGS: 281 12:35:51 -579.314884 113.8370 BFGS: 282 12:35:51 -581.070991 107.5759 BFGS: 283 12:35:51 -582.801886 104.3698 BFGS: 284 12:35:51 -584.539650 99.8702 BFGS: 285 12:35:51 -586.288814 96.1289 BFGS: 286 12:35:51 -587.981013 93.6348 BFGS: 287 12:35:51 -589.545596 91.7480 BFGS: 288 12:35:51 -591.620068 85.4661 BFGS: 289 12:35:51 -593.507366 82.7513 BFGS: 290 12:35:51 -595.385660 81.5785 BFGS: 291 12:35:51 -597.323723 75.5571 BFGS: 292 12:35:51 -599.300015 69.8226 BFGS: 293 12:35:51 -600.613480 88.7032 BFGS: 294 12:35:51 -603.282215 82.3394 BFGS: 295 12:35:51 -604.911392 73.7425 BFGS: 296 12:35:51 -606.534544 71.5324 BFGS: 297 12:35:51 -608.159357 71.3474 BFGS: 298 12:35:51 -609.844465 71.2828 BFGS: 299 12:35:51 -611.591773 71.1906 BFGS: 300 12:35:51 -613.416046 71.1739 BFGS: 301 12:35:51 -615.397510 71.4898 BFGS: 302 12:35:51 -617.329492 73.7463 BFGS: 303 12:35:51 -619.366424 91.7432 BFGS: 304 12:35:51 -621.260898 121.5457 BFGS: 305 12:35:51 -623.118017 177.8806 BFGS: 306 12:35:51 -624.751249 266.0832 BFGS: 307 12:35:51 -626.245702 400.8566 BFGS: 308 12:35:51 -627.234907 3939.4750 BFGS: 309 12:35:52 -628.083872 565.9328 BFGS: 310 12:35:52 -630.080707 589.0671 BFGS: 311 12:35:52 -631.141284 354.2380 BFGS: 312 12:35:52 -634.709295 82.5361 BFGS: 313 12:35:52 -637.268796 397.4939 BFGS: 314 12:35:52 -640.878752 208.6992 BFGS: 315 12:35:52 -644.022167 160.2520 BFGS: 316 12:35:52 -647.251218 116.8658 BFGS: 317 12:35:52 -650.405668 94.9002 BFGS: 318 12:35:52 -653.122369 84.2514 BFGS: 319 12:35:52 -655.212667 109.1695 BFGS: 320 12:35:52 -657.683603 172.4632 BFGS: 321 12:35:52 -660.011078 153.9968 BFGS: 322 12:35:52 -662.326669 145.5933 BFGS: 323 12:35:52 -664.632857 137.2732 BFGS: 324 12:35:52 -666.890920 132.5242 BFGS: 325 12:35:52 -669.072366 129.5538 BFGS: 326 12:35:52 -671.232187 128.0678 BFGS: 327 12:35:52 -673.480173 127.4790 BFGS: 328 12:35:52 -675.733412 120.9323 BFGS: 329 12:35:52 -677.925725 108.6619 BFGS: 330 12:35:52 -680.306514 100.5376 BFGS: 331 12:35:52 -682.732877 99.7281 BFGS: 332 12:35:52 -685.095518 100.3642 BFGS: 333 12:35:52 -687.519760 102.9986 BFGS: 334 12:35:52 -690.033444 106.6879 BFGS: 335 12:35:52 -692.685358 110.0089 BFGS: 336 12:35:53 -695.280819 114.2139 BFGS: 337 12:35:53 -698.288794 119.2031 BFGS: 338 12:35:53 -703.696066 127.8150 BFGS: 339 12:35:53 -707.228127 143.2958 BFGS: 340 12:35:53 -710.520585 133.0278 BFGS: 341 12:35:53 -713.221643 144.5948 BFGS: 342 12:35:53 -716.058140 158.9214 BFGS: 343 12:35:53 -718.672227 211.4343 BFGS: 344 12:35:53 -720.533079 371.6942 BFGS: 345 12:35:53 -722.104425 246.2675 BFGS: 346 12:35:53 -724.218528 138.8945 BFGS: 347 12:35:53 -726.892901 137.9479 BFGS: 348 12:35:53 -728.967868 144.8562 BFGS: 349 12:35:53 -730.777369 128.0125 BFGS: 350 12:35:53 -732.788403 134.4881 BFGS: 351 12:35:53 -734.813049 110.0700 BFGS: 352 12:35:53 -736.747648 136.1364 BFGS: 353 12:35:53 -738.527182 324.9792 BFGS: 354 12:35:53 -740.316941 260.8678 BFGS: 355 12:35:53 -741.613485 881.5804 BFGS: 356 12:35:53 -742.311166 326.6600 BFGS: 357 12:35:53 -744.013191 335.0271 BFGS: 358 12:35:53 -745.722542 984.8551 BFGS: 359 12:35:53 -746.939908 412.5962 BFGS: 360 12:35:53 -747.815109 412.1751 BFGS: 361 12:35:53 -749.020787 399.7116 BFGS: 362 12:35:53 -750.099257 448.9536 BFGS: 363 12:35:53 -751.269029 428.7569 BFGS: 364 12:35:54 -752.299641 2800.3695 BFGS: 365 12:35:54 -753.064966 1894.5348 BFGS: 366 12:35:54 -753.049585 9801.2434 BFGS: 367 12:35:54 -753.626974 5283.9154 BFGS: 368 12:35:54 -754.484982 4934.9438 BFGS: 369 12:35:54 -755.002541 1739.4370 BFGS: 370 12:35:54 -756.435165 1750.4327 BFGS: 371 12:35:54 -757.265897 1389.4293 BFGS: 372 12:35:54 -758.100844 754.8401 BFGS: 373 12:35:54 -758.891469 631.1349 BFGS: 374 12:35:54 -759.627340 877.8890 BFGS: 375 12:35:54 -760.342969 1068.8227 BFGS: 376 12:35:54 -761.028607 1261.6473 BFGS: 377 12:35:54 -761.702508 1358.4725 BFGS: 378 12:35:54 -762.371966 1455.2649 BFGS: 379 12:35:54 -763.031086 1521.5122 BFGS: 380 12:35:54 -763.691271 1582.0531 BFGS: 381 12:35:54 -764.346561 1633.9681 BFGS: 382 12:35:54 -765.005940 1680.9221 BFGS: 383 12:35:54 -765.661007 1725.9905 BFGS: 384 12:35:54 -766.307603 1770.3001 BFGS: 385 12:35:54 -766.945610 1816.4496 BFGS: 386 12:35:54 -767.552834 1862.7225 BFGS: 387 12:35:54 -768.153002 1910.2614 BFGS: 388 12:35:54 -768.755069 1952.8776 BFGS: 389 12:35:54 -769.341021 2003.7634 BFGS: 390 12:35:54 -769.962991 2028.5040 BFGS: 391 12:35:54 -770.541369 2066.8343 BFGS: 392 12:35:54 -771.148736 2078.7137 BFGS: 393 12:35:54 -771.742444 2112.3486 BFGS: 394 12:35:54 -772.351572 2126.7391 BFGS: 395 12:35:54 -772.982047 2167.9912 BFGS: 396 12:35:54 -773.575570 2191.9349 BFGS: 397 12:35:54 -774.251585 2273.0703 BFGS: 398 12:35:54 -774.840759 2298.4449 BFGS: 399 12:35:54 -775.533171 2383.8209 BFGS: 400 12:35:55 -776.115920 2405.7819 BFGS: 401 12:35:55 -776.789819 2500.8730 BFGS: 402 12:35:55 -777.396586 2513.3339 BFGS: 403 12:35:55 -778.124715 2558.2581 BFGS: 404 12:35:55 -778.823917 2504.5410 BFGS: 405 12:35:55 -779.571421 2553.6713 BFGS: 406 12:35:55 -780.372679 2506.1675 BFGS: 407 12:35:55 -781.158002 2534.4055 BFGS: 408 12:35:55 -781.957279 2654.2178 BFGS: 409 12:35:55 -782.753042 2657.7338 BFGS: 410 12:35:55 -783.650412 2730.6308 BFGS: 411 12:35:55 -784.204137 2939.0828 BFGS: 412 12:35:55 -782.190771 3278.1005 BFGS: 413 12:35:55 -779.047651 2176.5772 BFGS: 414 12:35:55 -784.046484 2274.4049 BFGS: 415 12:35:55 -785.951995 1569.8102 BFGS: 416 12:35:55 -786.613500 1810.1129 BFGS: 417 12:35:55 -786.735036 12388.8219 BFGS: 418 12:35:55 -785.499250 2346.7976 BFGS: 419 12:35:55 -779.286811 1096.1190 BFGS: 420 12:35:55 -776.418600 726.7627 BFGS: 421 12:35:55 -783.858920 1081.1890 BFGS: 422 12:35:55 -782.869652 1360.8742 BFGS: 423 12:35:55 -775.815403 1890.9106 BFGS: 424 12:35:55 -783.859680 1923.5398 BFGS: 425 12:35:55 -781.545932 1021.2267 BFGS: 426 12:35:56 -786.074838 644.3020 BFGS: 427 12:35:56 -784.488109 1475.6204 BFGS: 428 12:35:56 -785.694873 623.6456 BFGS: 429 12:35:56 -783.739610 1499.2482 BFGS: 430 12:35:56 -786.968112 1272.0369 BFGS: 431 12:35:56 -790.433878 1184.6062 BFGS: 432 12:35:56 -789.223887 910.3428 BFGS: 433 12:35:56 -792.465515 1679.3729 BFGS: 434 12:35:56 -792.322058 1674.7797 BFGS: 435 12:35:56 -794.711814 1493.2202 BFGS: 436 12:35:56 -795.396820 1554.9735 BFGS: 437 12:35:56 -796.420786 1683.8607 BFGS: 438 12:35:56 -797.306243 1014.2789 BFGS: 439 12:35:56 -797.975350 7136.9036 BFGS: 440 12:35:56 -798.656603 9453.0442 BFGS: 441 12:35:56 -798.998115 15998.7068 BFGS: 442 12:35:56 -799.143465 6225.8745 BFGS: 443 12:35:56 -799.695822 8634.9217 BFGS: 444 12:35:56 -800.219838 10967.8341 BFGS: 445 12:35:56 -800.088685 2862.7425 BFGS: 446 12:35:56 -800.018977 20175.0086 BFGS: 447 12:35:56 -800.928625 1159.9941 BFGS: 448 12:35:56 -801.520132 6455.2190 BFGS: 449 12:35:56 -801.897949 6538.2671 BFGS: 450 12:35:56 -802.284583 4359.3569 BFGS: 451 12:35:56 -802.638301 4851.1249 BFGS: 452 12:35:56 -802.994799 6022.7429 BFGS: 453 12:35:56 -803.339857 7252.5167 BFGS: 454 12:35:56 -803.696737 15954.8403 Minimization stalled after 455 steps. Maximum force component: 15152.25032883871 eV/Angstrom Maximum stress component: 0.29570803877295915 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', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.99205508 0.69667469 0.33950268] [0.00794492 0.30332531 0.66049732] [0.998088 0.69445606 0.34517853] [0.001912 0.30554394 0.65482147] [0.98714423 0.69783131 0.33422064] [0.01285577 0.30216869 0.66577936] [0.98728406 0.69783595 0.33421286] [0.01271594 0.30216405 0.66578714] [0.01285552 0.30216866 0.66577924] [0.98714448 0.69783134 0.33422076] [0.86000071 0.92308971 0.84903752] [0.13999929 0.07691029 0.15096248] [0.98784996 0.69784339 0.33420878] [0.01215004 0.30215661 0.66579122] [0.99500955 0.69554246 0.34245849] [0.00499045 0.30445754 0.65754151] [0.99718735 0.69446287 0.34515281] [0.00281265 0.30553713 0.65484719] [0.8980756 0.88840289 0.8607653 ] [0.1019244 0.11159711 0.1392347 ] [0.01285861 0.30216447 0.66577716] [0.98714139 0.69783553 0.33422284] [0.74688961 0.87650339 0.8559534 ] [0.25311039 0.12349661 0.1440466 ] [0.52884444 0.81390677 0.43330103] [0.47115556 0.18609323 0.56669897] [0.19037528 0.87267805 0.91698411] [0.80962472 0.12732195 0.08301589] [0.32396821 0.76533151 0.67230165] [0.67603179 0.23466849 0.32769835] [0.54115946 0.40763217 0.74707017] [0.45884054 0.59236783 0.25292983] [0.01889497 0.37888536 0.18201315] [0.98110503 0.62111464 0.81798685]] cellpar = Cell([[4.431603635355193, 1.0570637956617595, -0.36360428359989583], [-0.37971642160290103, 7.951453869492552, -1.349886559338245], [-2.755415155880286, -1.5766525555178605, 7.829434370733407]]) forces = [[ 4.14707609e+01 -6.10209807e+01 -3.48960165e+01] [-4.14707609e+01 6.10209807e+01 3.48960165e+01] [-1.21533886e+02 9.72575572e+01 -2.02301284e+02] [ 1.21533886e+02 -9.72575572e+01 2.02301284e+02] [ 1.51522503e+04 -1.24653220e+04 -7.75855615e+03] [-1.51522503e+04 1.24653220e+04 7.75855615e+03] [ 2.48381026e+02 -2.56638568e+02 6.83058771e+02] [-2.48381026e+02 2.56638568e+02 -6.83058771e+02] [ 1.43088983e+04 -1.29379629e+04 -8.84265656e+03] [-1.43088983e+04 1.29379629e+04 8.84265656e+03] [ 1.02935867e+00 -3.01938287e+00 6.57035897e-02] [-1.02935867e+00 3.01938287e+00 -6.57035897e-02] [-9.40370420e+01 5.55731060e+01 -3.97686389e+02] [ 9.40370420e+01 -5.55731060e+01 3.97686389e+02] [-3.76013843e+00 -2.02207135e+01 -2.89796930e+01] [ 3.76013843e+00 2.02207135e+01 2.89796930e+01] [ 6.78995636e+01 -2.29131934e+01 2.10928486e+02] [-6.78995636e+01 2.29131934e+01 -2.10928486e+02] [-3.80802833e+00 1.43616491e+00 -1.24296802e+00] [ 3.80802833e+00 -1.43616491e+00 1.24296802e+00] [ 9.60009229e+02 2.84508892e+02 1.29851022e+03] [-9.60009229e+02 -2.84508892e+02 -1.29851022e+03] [ 4.39829584e+00 -1.67542122e+00 -2.11036409e-01] [-4.39829584e+00 1.67542122e+00 2.11036409e-01] [-4.89700914e+00 -1.04732454e+01 -5.97107764e+00] [ 4.89700914e+00 1.04732454e+01 5.97107764e+00] [-2.95038599e+00 -5.01234406e+00 -3.37067031e+00] [ 2.95038599e+00 5.01234406e+00 3.37067031e+00] [ 3.05574944e+00 5.08308722e-02 5.45479374e+00] [-3.05574944e+00 -5.08308722e-02 -5.45479374e+00] [-2.37000059e-01 1.33669897e+00 -1.34924893e+00] [ 2.37000059e-01 -1.33669897e+00 1.34924893e+00] [-4.21859581e+00 -1.06177761e+00 -5.88837657e+00] [ 4.21859581e+00 1.06177761e+00 5.88837657e+00]] stress = [-0.05299832 0.12740146 -0.29570804 0.00364711 0.15071316 -0.16650605] energy per atom = -23.63813933520983 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0