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_001 ==== 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 12:16:30 -111.146947 3.055329 BFGS: 1 12:16:30 -112.969931 2.316114 BFGS: 2 12:16:30 -114.925220 1.991900 BFGS: 3 12:16:30 -116.450902 1.880267 BFGS: 4 12:16:30 -117.619757 1.863928 BFGS: 5 12:16:30 -118.657537 1.923734 BFGS: 6 12:16:30 -119.656507 1.974780 BFGS: 7 12:16:30 -120.649684 2.033050 BFGS: 8 12:16:31 -121.637479 2.128696 BFGS: 9 12:16:31 -122.630610 2.316697 BFGS: 10 12:16:31 -123.675070 2.706370 BFGS: 11 12:16:31 -124.765989 3.148848 BFGS: 12 12:16:31 -125.862862 3.537111 BFGS: 13 12:16:31 -126.964638 3.848231 BFGS: 14 12:16:31 -128.081966 4.072199 BFGS: 15 12:16:31 -129.229750 4.208814 BFGS: 16 12:16:31 -130.431174 4.292978 BFGS: 17 12:16:32 -131.663455 4.297940 BFGS: 18 12:16:32 -132.903654 4.235873 BFGS: 19 12:16:32 -134.168880 4.128522 BFGS: 20 12:16:32 -135.530233 4.005677 BFGS: 21 12:16:32 -136.832879 3.889737 BFGS: 22 12:16:32 -138.141947 3.954422 BFGS: 23 12:16:32 -139.411090 4.033680 BFGS: 24 12:16:32 -140.710526 4.098536 BFGS: 25 12:16:33 -142.022891 4.137456 BFGS: 26 12:16:33 -143.338403 4.099784 BFGS: 27 12:16:33 -144.693458 4.035716 BFGS: 28 12:16:33 -145.941212 3.866591 BFGS: 29 12:16:33 -146.695862 3.624989 BFGS: 30 12:16:33 -147.441746 3.330178 BFGS: 31 12:16:33 -148.178494 3.074434 BFGS: 32 12:16:33 -148.903785 3.081833 BFGS: 33 12:16:34 -149.603495 3.376249 BFGS: 34 12:16:34 -150.261992 2.876401 BFGS: 35 12:16:34 -150.801378 12.572594 BFGS: 36 12:16:34 -151.277545 29.865316 BFGS: 37 12:16:34 -151.545972 8.463187 BFGS: 38 12:16:34 -151.885995 11.737033 BFGS: 39 12:16:34 -152.341021 7.723740 BFGS: 40 12:16:34 -152.834944 5.893574 BFGS: 41 12:16:34 -153.357861 4.430829 BFGS: 42 12:16:35 -153.912742 4.268412 BFGS: 43 12:16:35 -154.491895 4.421557 BFGS: 44 12:16:35 -155.089218 4.560495 BFGS: 45 12:16:35 -155.704239 4.682207 BFGS: 46 12:16:35 -156.326942 4.790122 BFGS: 47 12:16:35 -156.946389 4.884816 BFGS: 48 12:16:35 -157.564958 4.960884 BFGS: 49 12:16:35 -158.184838 5.012599 BFGS: 50 12:16:36 -158.805873 5.027912 BFGS: 51 12:16:36 -159.438398 5.003934 BFGS: 52 12:16:36 -160.077688 4.976980 BFGS: 53 12:16:36 -160.752050 4.940209 BFGS: 54 12:16:36 -161.338400 4.886599 BFGS: 55 12:16:36 -161.971161 4.766385 BFGS: 56 12:16:36 -162.593086 4.644946 BFGS: 57 12:16:36 -163.207372 4.521164 BFGS: 58 12:16:37 -163.815240 4.399210 BFGS: 59 12:16:37 -164.419364 4.275965 BFGS: 60 12:16:37 -165.020600 4.152623 BFGS: 61 12:16:37 -165.621247 4.027655 BFGS: 62 12:16:37 -166.216961 3.904667 BFGS: 63 12:16:37 -166.805804 3.786191 BFGS: 64 12:16:37 -167.390773 3.674304 BFGS: 65 12:16:37 -167.972149 3.569872 BFGS: 66 12:16:38 -168.555067 3.472795 BFGS: 67 12:16:38 -169.139715 3.570990 BFGS: 68 12:16:38 -169.724837 3.680350 BFGS: 69 12:16:38 -170.310910 3.781034 BFGS: 70 12:16:38 -170.934627 3.875073 BFGS: 71 12:16:38 -171.603267 3.925377 BFGS: 72 12:16:38 -172.338560 3.935742 BFGS: 73 12:16:38 -173.147972 3.871875 BFGS: 74 12:16:39 -173.925827 3.753494 BFGS: 75 12:16:39 -174.724477 3.626091 BFGS: 76 12:16:39 -175.604075 3.486174 BFGS: 77 12:16:39 -176.597480 3.850763 BFGS: 78 12:16:39 -177.575227 4.185378 BFGS: 79 12:16:39 -178.441453 5.751950 BFGS: 80 12:16:39 -179.533224 6.944756 BFGS: 81 12:16:39 -180.500450 5.330010 BFGS: 82 12:16:40 -181.589417 4.556677 BFGS: 83 12:16:40 -182.622184 4.374189 BFGS: 84 12:16:40 -183.644232 4.277604 BFGS: 85 12:16:40 -184.590128 4.399038 BFGS: 86 12:16:40 -185.532783 4.350817 BFGS: 87 12:16:40 -186.428459 4.128549 BFGS: 88 12:16:40 -187.293935 3.817795 BFGS: 89 12:16:41 -188.120446 3.663016 BFGS: 90 12:16:41 -188.915388 21.683517 BFGS: 91 12:16:41 -188.929792 24.843406 BFGS: 92 12:16:41 -190.360098 24.615507 BFGS: 93 12:16:41 -191.060120 8.240085 BFGS: 94 12:16:41 -191.854164 12.918517 BFGS: 95 12:16:41 -192.791360 8.799096 BFGS: 96 12:16:42 -193.790243 6.034525 BFGS: 97 12:16:42 -194.780523 7.011584 BFGS: 98 12:16:42 -195.984448 11.403651 BFGS: 99 12:16:42 -197.094150 15.051150 BFGS: 100 12:16:42 -198.425057 16.631144 BFGS: 101 12:16:42 -199.698482 15.675861 BFGS: 102 12:16:42 -200.882500 13.501377 BFGS: 103 12:16:43 -202.058646 11.693385 BFGS: 104 12:16:43 -203.248259 10.274081 BFGS: 105 12:16:43 -204.409054 8.943541 BFGS: 106 12:16:43 -205.492145 8.161732 BFGS: 107 12:16:43 -206.475006 8.040592 BFGS: 108 12:16:43 -207.373373 7.798003 BFGS: 109 12:16:43 -208.201448 7.561035 BFGS: 110 12:16:43 -209.013913 7.371063 BFGS: 111 12:16:43 -210.021752 10.721930 BFGS: 112 12:16:44 -210.938571 9.391651 BFGS: 113 12:16:44 -212.089755 8.460486 BFGS: 114 12:16:44 -213.208511 7.313585 BFGS: 115 12:16:44 -214.323366 9.241993 BFGS: 116 12:16:44 -215.527582 12.563266 BFGS: 117 12:16:44 -216.106666 63.437423 BFGS: 118 12:16:44 -217.485683 35.229393 BFGS: 119 12:16:44 -218.524959 22.559129 BFGS: 120 12:16:45 -219.303777 41.175641 BFGS: 121 12:16:45 -220.051085 24.502929 BFGS: 122 12:16:45 -220.839265 29.184197 BFGS: 123 12:16:45 -221.680766 23.761897 BFGS: 124 12:16:45 -222.531770 22.721078 BFGS: 125 12:16:45 -223.381733 20.385554 BFGS: 126 12:16:45 -224.232158 16.805439 BFGS: 127 12:16:45 -225.081874 9.970856 BFGS: 128 12:16:45 -225.948976 9.781593 BFGS: 129 12:16:46 -226.850912 8.516516 BFGS: 130 12:16:46 -227.787030 11.035404 BFGS: 131 12:16:46 -228.733877 14.261795 BFGS: 132 12:16:46 -229.686600 17.971726 BFGS: 133 12:16:46 -230.641941 21.908590 BFGS: 134 12:16:46 -231.661039 22.349230 BFGS: 135 12:16:46 -232.812891 32.758025 BFGS: 136 12:16:46 -234.119031 19.424977 BFGS: 137 12:16:47 -235.467968 19.695905 BFGS: 138 12:16:47 -236.980353 18.088528 BFGS: 139 12:16:47 -238.876909 14.522619 BFGS: 140 12:16:47 -241.009136 14.472545 BFGS: 141 12:16:47 -243.499237 14.719010 BFGS: 142 12:16:47 -246.244591 13.387598 BFGS: 143 12:16:47 -248.803936 10.355069 BFGS: 144 12:16:47 -251.473364 10.185681 BFGS: 145 12:16:47 -254.245538 10.060540 BFGS: 146 12:16:48 -257.075497 10.087069 BFGS: 147 12:16:48 -260.073968 10.218795 BFGS: 148 12:16:48 -262.414772 10.164563 BFGS: 149 12:16:48 -265.153866 10.241498 BFGS: 150 12:16:48 -267.568752 10.452270 BFGS: 151 12:16:48 -269.851348 10.630955 BFGS: 152 12:16:48 -272.080546 10.792111 BFGS: 153 12:16:48 -274.257202 10.945034 BFGS: 154 12:16:49 -276.420727 11.096456 BFGS: 155 12:16:49 -278.627338 13.482855 BFGS: 156 12:16:49 -280.514055 13.622172 BFGS: 157 12:16:49 -282.441692 12.943043 BFGS: 158 12:16:49 -284.407616 12.692044 BFGS: 159 12:16:49 -286.351798 12.405321 BFGS: 160 12:16:49 -288.281194 12.258860 BFGS: 161 12:16:49 -290.189768 12.362393 BFGS: 162 12:16:49 -292.013493 12.558094 BFGS: 163 12:16:50 -293.752310 12.752871 BFGS: 164 12:16:50 -295.491244 12.948646 BFGS: 165 12:16:50 -297.440761 13.137649 BFGS: 166 12:16:50 -299.426803 13.315401 BFGS: 167 12:16:50 -301.650696 13.508099 BFGS: 168 12:16:50 -304.262490 13.713825 BFGS: 169 12:16:50 -307.169179 13.866021 BFGS: 170 12:16:50 -310.003629 13.983797 BFGS: 171 12:16:51 -312.592298 14.220746 BFGS: 172 12:16:51 -315.748302 15.351961 BFGS: 173 12:16:51 -318.438050 19.894764 BFGS: 174 12:16:51 -321.303787 15.686106 BFGS: 175 12:16:51 -324.412804 17.712867 BFGS: 176 12:16:51 -327.539361 17.790110 BFGS: 177 12:16:51 -330.427606 17.954821 BFGS: 178 12:16:51 -332.991381 18.134614 BFGS: 179 12:16:51 -335.610477 18.346341 BFGS: 180 12:16:52 -338.464509 18.468928 BFGS: 181 12:16:52 -341.208957 18.476939 BFGS: 182 12:16:52 -344.273409 18.550450 BFGS: 183 12:16:52 -346.570205 18.429726 BFGS: 184 12:16:52 -348.776718 18.281582 BFGS: 185 12:16:52 -351.044189 18.655700 BFGS: 186 12:16:52 -353.598258 18.726547 BFGS: 187 12:16:52 -356.584517 18.968507 BFGS: 188 12:16:53 -359.556663 19.399442 BFGS: 189 12:16:53 -362.532572 19.839083 BFGS: 190 12:16:53 -365.601193 20.152739 BFGS: 191 12:16:53 -368.609577 20.315363 BFGS: 192 12:16:53 -371.656469 20.420063 BFGS: 193 12:16:53 -374.715806 20.478686 BFGS: 194 12:16:53 -377.766933 20.483126 BFGS: 195 12:16:53 -380.763400 20.485851 BFGS: 196 12:16:54 -383.693659 20.481272 BFGS: 197 12:16:54 -386.515447 20.439369 BFGS: 198 12:16:54 -389.219152 20.218468 BFGS: 199 12:16:54 -391.850677 19.883634 BFGS: 200 12:16:54 -394.461776 19.465127 BFGS: 201 12:16:54 -397.030968 19.692397 BFGS: 202 12:16:54 -399.551344 20.131833 BFGS: 203 12:16:54 -401.967654 20.617099 BFGS: 204 12:16:54 -404.309475 21.153931 BFGS: 205 12:16:55 -406.545028 22.325704 BFGS: 206 12:16:55 -408.682215 69.102312 BFGS: 207 12:16:55 -410.836832 40.167120 BFGS: 208 12:16:55 -412.743355 42.386547 BFGS: 209 12:16:55 -414.729324 40.570960 BFGS: 210 12:16:55 -417.073276 42.268312 BFGS: 211 12:16:55 -419.444672 42.276556 BFGS: 212 12:16:56 -421.682573 41.022139 BFGS: 213 12:16:56 -423.955417 40.913945 BFGS: 214 12:16:56 -425.970973 39.653146 BFGS: 215 12:16:56 -427.944132 39.126212 BFGS: 216 12:16:56 -429.796102 38.056601 BFGS: 217 12:16:56 -431.609753 36.911018 BFGS: 218 12:16:56 -433.421478 36.022693 BFGS: 219 12:16:57 -435.086907 34.330290 BFGS: 220 12:16:57 -436.866061 32.734087 BFGS: 221 12:16:57 -438.729941 32.261578 BFGS: 222 12:16:57 -440.500245 30.997379 BFGS: 223 12:16:57 -442.360711 30.460228 BFGS: 224 12:16:57 -444.296904 30.575636 BFGS: 225 12:16:57 -446.305971 30.488127 BFGS: 226 12:16:57 -448.230188 41.094952 BFGS: 227 12:16:58 -450.102312 30.455693 BFGS: 228 12:16:58 -451.998554 41.930139 BFGS: 229 12:16:58 -453.895354 30.198672 BFGS: 230 12:16:58 -455.757187 39.558383 BFGS: 231 12:16:58 -457.546282 47.173798 BFGS: 232 12:16:58 -459.366698 53.452708 BFGS: 233 12:16:58 -461.135244 60.785179 BFGS: 234 12:16:58 -462.943408 68.486651 BFGS: 235 12:16:59 -464.648525 83.834093 BFGS: 236 12:16:59 -466.524607 100.832136 BFGS: 237 12:16:59 -468.426906 86.790087 BFGS: 238 12:16:59 -470.405023 54.738446 BFGS: 239 12:16:59 -472.367759 59.803756 BFGS: 240 12:16:59 -474.323702 61.530223 BFGS: 241 12:16:59 -476.169706 70.194737 BFGS: 242 12:17:00 -477.961694 80.308925 BFGS: 243 12:17:00 -479.837385 84.019117 BFGS: 244 12:17:00 -481.707214 87.876692 BFGS: 245 12:17:00 -483.641292 84.019880 BFGS: 246 12:17:00 -485.637074 90.572006 BFGS: 247 12:17:00 -487.601030 122.555942 BFGS: 248 12:17:00 -489.275412 853.308759 BFGS: 249 12:17:00 -491.231703 623.283999 BFGS: 250 12:17:01 -493.321132 349.370090 BFGS: 251 12:17:01 -496.710166 217.294726 BFGS: 252 12:17:01 -499.448677 203.100038 BFGS: 253 12:17:01 -503.112478 142.157455 BFGS: 254 12:17:01 -506.618236 145.840324 BFGS: 255 12:17:01 -511.725388 187.797407 BFGS: 256 12:17:01 -514.974206 119.444862 BFGS: 257 12:17:01 -517.164371 144.736871 BFGS: 258 12:17:02 -520.363476 164.623734 BFGS: 259 12:17:02 -524.369425 150.357514 BFGS: 260 12:17:02 -528.466582 116.783586 BFGS: 261 12:17:02 -531.978462 111.060454 BFGS: 262 12:17:02 -535.213058 93.384947 BFGS: 263 12:17:02 -537.497969 84.298692 BFGS: 264 12:17:02 -538.075132 82.046587 BFGS: 265 12:17:03 -541.227566 77.925606 BFGS: 266 12:17:03 -544.506067 87.328429 BFGS: 267 12:17:03 -547.765551 86.176870 BFGS: 268 12:17:03 -550.614113 110.714127 BFGS: 269 12:17:03 -553.311094 83.636080 BFGS: 270 12:17:03 -555.699238 85.832729 BFGS: 271 12:17:03 -558.190120 103.341787 BFGS: 272 12:17:04 -560.458236 128.359746 BFGS: 273 12:17:04 -562.710403 135.436024 BFGS: 274 12:17:04 -565.002194 134.931320 BFGS: 275 12:17:04 -567.178673 135.643269 BFGS: 276 12:17:04 -569.373658 122.416578 BFGS: 277 12:17:05 -571.556158 106.474919 BFGS: 278 12:17:05 -573.660641 115.405121 BFGS: 279 12:17:05 -575.632794 124.484151 BFGS: 280 12:17:05 -577.509603 116.250087 BFGS: 281 12:17:05 -579.314884 113.836995 BFGS: 282 12:17:06 -581.070991 107.575896 BFGS: 283 12:17:06 -582.801886 104.369811 BFGS: 284 12:17:06 -584.539650 99.870177 BFGS: 285 12:17:06 -586.288814 96.128903 BFGS: 286 12:17:07 -587.981013 93.634766 BFGS: 287 12:17:07 -589.545596 91.747980 BFGS: 288 12:17:07 -591.620068 85.466077 BFGS: 289 12:17:07 -593.507366 82.751263 BFGS: 290 12:17:08 -595.385660 81.578494 BFGS: 291 12:17:08 -597.323723 75.557063 BFGS: 292 12:17:08 -599.300015 69.822554 BFGS: 293 12:17:08 -600.613480 88.703198 BFGS: 294 12:17:08 -603.282215 82.339364 BFGS: 295 12:17:09 -604.911392 73.742521 BFGS: 296 12:17:09 -606.534544 71.532382 BFGS: 297 12:17:09 -608.159357 71.347374 BFGS: 298 12:17:09 -609.844465 71.282850 BFGS: 299 12:17:10 -611.591773 71.190586 BFGS: 300 12:17:10 -613.416046 71.173875 BFGS: 301 12:17:10 -615.397510 71.489823 BFGS: 302 12:17:10 -617.329492 73.746282 BFGS: 303 12:17:11 -619.366424 91.743187 BFGS: 304 12:17:11 -621.260898 121.545728 BFGS: 305 12:17:11 -623.118017 177.880569 BFGS: 306 12:17:11 -624.751249 266.083158 BFGS: 307 12:17:12 -626.245702 400.856615 BFGS: 308 12:17:12 -627.234907 3939.475045 BFGS: 309 12:17:12 -628.083872 565.932795 BFGS: 310 12:17:12 -630.080707 589.067147 BFGS: 311 12:17:12 -631.141284 354.238005 BFGS: 312 12:17:13 -634.709295 82.536085 BFGS: 313 12:17:13 -637.268796 397.493880 BFGS: 314 12:17:13 -640.878752 208.699200 BFGS: 315 12:17:13 -644.022167 160.251962 BFGS: 316 12:17:14 -647.251218 116.865837 BFGS: 317 12:17:14 -650.405668 94.900156 BFGS: 318 12:17:14 -653.122369 84.251412 BFGS: 319 12:17:14 -655.212667 109.169480 BFGS: 320 12:17:14 -657.683603 172.463243 BFGS: 321 12:17:15 -660.011078 153.996831 BFGS: 322 12:17:15 -662.326669 145.593254 BFGS: 323 12:17:15 -664.632857 137.273181 BFGS: 324 12:17:15 -666.890920 132.524210 BFGS: 325 12:17:16 -669.072366 129.553804 BFGS: 326 12:17:16 -671.232187 128.067822 BFGS: 327 12:17:16 -673.480173 127.479040 BFGS: 328 12:17:16 -675.733412 120.932264 BFGS: 329 12:17:17 -677.925725 108.661886 BFGS: 330 12:17:17 -680.306514 100.537630 BFGS: 331 12:17:17 -682.732877 99.728080 BFGS: 332 12:17:17 -685.095518 100.364249 BFGS: 333 12:17:17 -687.519760 102.998571 BFGS: 334 12:17:18 -690.033444 106.687941 BFGS: 335 12:17:18 -692.685358 110.008931 BFGS: 336 12:17:18 -695.280819 114.213937 BFGS: 337 12:17:18 -698.288794 119.203096 BFGS: 338 12:17:19 -703.696066 127.814970 BFGS: 339 12:17:19 -707.228127 143.295761 BFGS: 340 12:17:19 -710.520585 133.027779 BFGS: 341 12:17:19 -713.221643 144.594806 BFGS: 342 12:17:19 -716.058140 158.921388 BFGS: 343 12:17:20 -718.672227 211.434301 BFGS: 344 12:17:20 -720.533079 371.694217 BFGS: 345 12:17:20 -722.104425 246.267545 BFGS: 346 12:17:20 -724.218528 138.894503 BFGS: 347 12:17:21 -726.892901 137.947907 BFGS: 348 12:17:21 -728.967868 144.856198 BFGS: 349 12:17:21 -730.777369 128.012464 BFGS: 350 12:17:21 -732.788403 134.488078 BFGS: 351 12:17:22 -734.813049 110.069998 BFGS: 352 12:17:22 -736.747648 136.136382 BFGS: 353 12:17:22 -738.527182 324.979171 BFGS: 354 12:17:22 -740.316941 260.867847 BFGS: 355 12:17:23 -741.613485 881.580415 BFGS: 356 12:17:23 -742.311166 326.659956 BFGS: 357 12:17:23 -744.013191 335.027119 BFGS: 358 12:17:23 -745.722542 984.855116 BFGS: 359 12:17:23 -746.939908 412.596170 BFGS: 360 12:17:24 -747.815109 412.175089 BFGS: 361 12:17:24 -749.020787 399.711570 BFGS: 362 12:17:24 -750.099257 448.953626 BFGS: 363 12:17:24 -751.269029 428.756921 BFGS: 364 12:17:25 -752.299641 2800.369450 BFGS: 365 12:17:25 -753.064966 1894.534812 BFGS: 366 12:17:25 -753.049585 9801.243404 BFGS: 367 12:17:26 -753.626974 5283.915366 BFGS: 368 12:17:26 -754.484982 4934.943839 BFGS: 369 12:17:26 -755.002541 1739.437024 BFGS: 370 12:17:27 -756.435165 1750.432721 BFGS: 371 12:17:27 -757.265897 1389.429251 BFGS: 372 12:17:27 -758.100844 754.840069 BFGS: 373 12:17:27 -758.891469 631.134946 BFGS: 374 12:17:28 -759.627340 877.889044 BFGS: 375 12:17:28 -760.342969 1068.822702 BFGS: 376 12:17:28 -761.028607 1261.647322 BFGS: 377 12:17:29 -761.702508 1358.472505 BFGS: 378 12:17:29 -762.371966 1455.264856 BFGS: 379 12:17:29 -763.031086 1521.512205 BFGS: 380 12:17:30 -763.691271 1582.053074 BFGS: 381 12:17:30 -764.346561 1633.968091 BFGS: 382 12:17:30 -765.005940 1680.922141 BFGS: 383 12:17:31 -765.661007 1725.990535 BFGS: 384 12:17:31 -766.307603 1770.300088 BFGS: 385 12:17:31 -766.945610 1816.449591 BFGS: 386 12:17:31 -767.552834 1862.722543 BFGS: 387 12:17:32 -768.153002 1910.261354 BFGS: 388 12:17:32 -768.755069 1952.877606 BFGS: 389 12:17:32 -769.341021 2003.763437 BFGS: 390 12:17:33 -769.962991 2028.504033 BFGS: 391 12:17:33 -770.541369 2066.834279 BFGS: 392 12:17:33 -771.148736 2078.713684 BFGS: 393 12:17:34 -771.742444 2112.348603 BFGS: 394 12:17:34 -772.351572 2126.739084 BFGS: 395 12:17:34 -772.982047 2167.991193 BFGS: 396 12:17:35 -773.575570 2191.934851 BFGS: 397 12:17:35 -774.251585 2273.070347 BFGS: 398 12:17:35 -774.840759 2298.444879 BFGS: 399 12:17:35 -775.533171 2383.820904 BFGS: 400 12:17:36 -776.115920 2405.781854 BFGS: 401 12:17:36 -776.789819 2500.872965 BFGS: 402 12:17:36 -777.396586 2513.333898 BFGS: 403 12:17:37 -778.124715 2558.258121 BFGS: 404 12:17:37 -778.823917 2504.541044 BFGS: 405 12:17:37 -779.571421 2553.671275 BFGS: 406 12:17:37 -780.372679 2506.167467 BFGS: 407 12:17:38 -781.158002 2534.405458 BFGS: 408 12:17:38 -781.957279 2654.217819 BFGS: 409 12:17:38 -782.753042 2657.733800 BFGS: 410 12:17:38 -783.650412 2730.630807 BFGS: 411 12:17:38 -784.204137 2939.082831 BFGS: 412 12:17:39 -782.190771 3278.100539 BFGS: 413 12:17:39 -779.047651 2176.577152 BFGS: 414 12:17:39 -784.046484 2274.404931 BFGS: 415 12:17:39 -785.951995 1569.810197 BFGS: 416 12:17:39 -786.613500 1810.112857 BFGS: 417 12:17:40 -786.735036 12388.821891 BFGS: 418 12:17:40 -785.499250 2346.797602 BFGS: 419 12:17:40 -779.286811 1096.118969 BFGS: 420 12:17:40 -776.418600 726.762665 BFGS: 421 12:17:40 -783.858920 1081.188979 BFGS: 422 12:17:41 -782.869652 1360.874245 BFGS: 423 12:17:41 -775.815403 1890.910643 BFGS: 424 12:17:41 -783.859680 1923.539814 BFGS: 425 12:17:41 -781.545932 1021.226732 BFGS: 426 12:17:41 -786.074838 644.301968 BFGS: 427 12:17:42 -784.488109 1475.620355 BFGS: 428 12:17:42 -785.694873 623.645565 BFGS: 429 12:17:42 -783.739610 1499.248183 BFGS: 430 12:17:42 -786.968112 1272.036927 BFGS: 431 12:17:42 -790.433878 1184.606165 BFGS: 432 12:17:43 -789.223887 910.342798 BFGS: 433 12:17:43 -792.465515 1679.372906 BFGS: 434 12:17:43 -792.322058 1674.779737 BFGS: 435 12:17:43 -794.711814 1493.220249 BFGS: 436 12:17:43 -795.396820 1554.973542 BFGS: 437 12:17:44 -796.420786 1683.860715 BFGS: 438 12:17:44 -797.306243 1014.278930 BFGS: 439 12:17:44 -797.975350 7136.903649 BFGS: 440 12:17:44 -798.656603 9453.044225 BFGS: 441 12:17:44 -798.998115 15998.706789 BFGS: 442 12:17:45 -799.143465 6225.874481 BFGS: 443 12:17:45 -799.695822 8634.921676 BFGS: 444 12:17:45 -800.219838 10967.834088 BFGS: 445 12:17:45 -800.088685 2862.742498 BFGS: 446 12:17:45 -800.018977 20175.008641 BFGS: 447 12:17:46 -800.928625 1159.994076 BFGS: 448 12:17:46 -801.520132 6455.219035 BFGS: 449 12:17:46 -801.897949 6538.267142 BFGS: 450 12:17:46 -802.284583 4359.356901 BFGS: 451 12:17:46 -802.638301 4851.124904 BFGS: 452 12:17:47 -802.994799 6022.742863 BFGS: 453 12:17:47 -803.339857 7252.516685 BFGS: 454 12:17:47 -803.696737 15954.840296 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