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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 11:16:00 -127.402524 84.646149 BFGS: 1 11:16:00 -157.741170 33.833930 BFGS: 2 11:16:00 -171.115949 33.084829 BFGS: 3 11:16:00 -178.293849 30.390385 BFGS: 4 11:16:00 -184.469485 28.760486 BFGS: 5 11:16:00 -190.367954 27.178818 BFGS: 6 11:16:00 -196.390646 25.691670 BFGS: 7 11:16:01 -202.719774 24.161590 BFGS: 8 11:16:01 -209.375091 22.536394 BFGS: 9 11:16:01 -216.359347 20.780353 BFGS: 10 11:16:01 -223.259540 19.075516 BFGS: 11 11:16:01 -229.953020 17.448468 BFGS: 12 11:16:01 -236.485697 16.691572 BFGS: 13 11:16:01 -243.000979 16.438443 BFGS: 14 11:16:01 -249.485338 16.485368 BFGS: 15 11:16:01 -255.595703 16.144045 BFGS: 16 11:16:01 -261.448001 16.114909 BFGS: 17 11:16:01 -267.050493 16.557396 BFGS: 18 11:16:01 -272.151973 17.127591 BFGS: 19 11:16:01 -276.965174 17.958531 BFGS: 20 11:16:01 -281.685770 18.123793 BFGS: 21 11:16:02 -286.346900 14.591558 BFGS: 22 11:16:02 -291.556298 10.681367 BFGS: 23 11:16:02 -296.888788 10.899113 BFGS: 24 11:16:02 -301.773450 9.957723 BFGS: 25 11:16:02 -306.433203 9.136984 BFGS: 26 11:16:02 -310.481751 7.461503 BFGS: 27 11:16:02 -314.264847 6.068568 BFGS: 28 11:16:02 -317.662349 5.176483 BFGS: 29 11:16:02 -320.737564 5.306554 BFGS: 30 11:16:02 -323.708828 6.118468 BFGS: 31 11:16:02 -326.556277 6.938368 BFGS: 32 11:16:02 -329.417930 7.717481 BFGS: 33 11:16:03 -332.142364 8.446067 BFGS: 34 11:16:03 -334.875271 9.114638 BFGS: 35 11:16:03 -337.636907 9.715182 BFGS: 36 11:16:03 -340.261791 10.187031 BFGS: 37 11:16:03 -342.703230 10.494929 BFGS: 38 11:16:03 -345.112393 10.687974 BFGS: 39 11:16:03 -347.064340 10.776374 BFGS: 40 11:16:03 -349.273854 11.009185 BFGS: 41 11:16:03 -351.562905 11.187538 BFGS: 42 11:16:03 -353.777138 11.254335 BFGS: 43 11:16:03 -355.680096 11.199439 BFGS: 44 11:16:03 -357.310066 11.096429 BFGS: 45 11:16:04 -358.879365 11.003077 BFGS: 46 11:16:04 -360.498152 10.887698 BFGS: 47 11:16:04 -362.134968 10.743080 BFGS: 48 11:16:04 -363.574404 10.663914 BFGS: 49 11:16:04 -364.911366 10.620837 BFGS: 50 11:16:04 -366.204700 10.563034 BFGS: 51 11:16:04 -367.422951 10.508275 BFGS: 52 11:16:04 -368.489949 10.480084 BFGS: 53 11:16:04 -369.416626 10.463350 BFGS: 54 11:16:04 -370.271206 10.448177 BFGS: 55 11:16:04 -371.096528 10.415856 BFGS: 56 11:16:04 -371.915409 10.383062 BFGS: 57 11:16:04 -372.744906 10.336992 BFGS: 58 11:16:04 -373.589284 10.292866 BFGS: 59 11:16:05 -374.452015 10.518144 BFGS: 60 11:16:05 -375.323712 11.055017 BFGS: 61 11:16:05 -376.184847 11.679394 BFGS: 62 11:16:05 -377.001834 12.295209 BFGS: 63 11:16:05 -377.741216 12.883628 BFGS: 64 11:16:05 -378.453560 13.193403 BFGS: 65 11:16:05 -379.160849 13.316949 BFGS: 66 11:16:05 -379.870667 13.308961 BFGS: 67 11:16:05 -380.583116 13.249548 BFGS: 68 11:16:05 -381.303050 13.148449 BFGS: 69 11:16:05 -382.026325 13.038757 BFGS: 70 11:16:05 -382.754733 12.925064 BFGS: 71 11:16:05 -383.484834 12.812555 BFGS: 72 11:16:05 -384.215423 12.700263 BFGS: 73 11:16:05 -384.952492 12.581664 BFGS: 74 11:16:05 -385.700284 12.460472 BFGS: 75 11:16:05 -386.463365 12.345594 BFGS: 76 11:16:05 -387.245765 12.231137 BFGS: 77 11:16:06 -388.060084 12.122446 BFGS: 78 11:16:06 -388.928142 12.008380 BFGS: 79 11:16:06 -389.889836 11.889194 BFGS: 80 11:16:06 -391.019986 11.799486 BFGS: 81 11:16:06 -392.402726 11.918163 BFGS: 82 11:16:06 -394.065293 12.017641 BFGS: 83 11:16:06 -395.818114 12.077467 BFGS: 84 11:16:06 -397.367703 12.045032 BFGS: 85 11:16:06 -398.939028 12.011738 BFGS: 86 11:16:06 -400.441534 12.007191 BFGS: 87 11:16:06 -401.890549 11.998598 BFGS: 88 11:16:06 -403.355795 11.990625 BFGS: 89 11:16:06 -404.923391 12.003249 BFGS: 90 11:16:06 -406.681518 12.124659 BFGS: 91 11:16:06 -408.307702 14.270372 BFGS: 92 11:16:06 -409.744556 16.972358 BFGS: 93 11:16:06 -410.945667 18.464806 BFGS: 94 11:16:07 -412.424251 21.264977 BFGS: 95 11:16:07 -414.199803 21.836484 BFGS: 96 11:16:07 -415.983380 21.280731 BFGS: 97 11:16:07 -419.452143 19.966850 BFGS: 98 11:16:07 -422.766818 18.396515 BFGS: 99 11:16:07 -425.345101 18.867990 BFGS: 100 11:16:07 -428.107635 19.589824 BFGS: 101 11:16:07 -430.947488 19.863207 BFGS: 102 11:16:07 -434.264317 17.495269 BFGS: 103 11:16:07 -437.904457 16.156384 BFGS: 104 11:16:07 -441.490509 14.109794 BFGS: 105 11:16:08 -444.884187 11.244140 BFGS: 106 11:16:08 -447.210943 11.338153 BFGS: 107 11:16:08 -449.281454 14.593844 BFGS: 108 11:16:08 -451.019580 17.384242 BFGS: 109 11:16:08 -452.936698 19.857663 BFGS: 110 11:16:08 -454.908950 21.825008 BFGS: 111 11:16:08 -457.172052 23.766180 BFGS: 112 11:16:08 -459.504298 24.238294 BFGS: 113 11:16:08 -461.557008 25.795634 BFGS: 114 11:16:08 -463.287594 23.089167 BFGS: 115 11:16:08 -464.806667 24.532614 BFGS: 116 11:16:09 -466.302687 22.851516 BFGS: 117 11:16:09 -467.747969 22.728402 BFGS: 118 11:16:09 -469.169881 22.398414 BFGS: 119 11:16:09 -470.576454 22.078318 BFGS: 120 11:16:09 -471.965936 21.812137 BFGS: 121 11:16:09 -473.346711 21.345515 BFGS: 122 11:16:09 -474.704854 20.849236 BFGS: 123 11:16:09 -476.051922 20.292934 BFGS: 124 11:16:09 -477.431354 19.544707 BFGS: 125 11:16:09 -478.785213 18.742288 BFGS: 126 11:16:09 -480.100016 18.845615 BFGS: 127 11:16:10 -481.399773 18.118638 BFGS: 128 11:16:10 -482.617591 17.454477 BFGS: 129 11:16:10 -483.786149 16.327887 BFGS: 130 11:16:10 -484.832701 16.039501 BFGS: 131 11:16:10 -485.874675 14.854259 BFGS: 132 11:16:10 -486.801621 14.649900 BFGS: 133 11:16:10 -487.712884 14.095611 BFGS: 134 11:16:10 -488.545531 13.632659 BFGS: 135 11:16:10 -489.357402 13.421580 BFGS: 136 11:16:11 -490.127629 12.964191 BFGS: 137 11:16:11 -490.884173 12.753588 BFGS: 138 11:16:11 -491.628031 12.339523 BFGS: 139 11:16:11 -492.371664 11.979308 BFGS: 140 11:16:11 -493.116046 11.420244 BFGS: 141 11:16:11 -493.861879 11.023645 BFGS: 142 11:16:11 -494.586028 10.882883 BFGS: 143 11:16:11 -495.418910 10.923224 BFGS: 144 11:16:12 -496.311568 10.939290 BFGS: 145 11:16:12 -497.354151 10.963643 BFGS: 146 11:16:12 -498.561792 11.065141 BFGS: 147 11:16:12 -499.941275 11.084330 BFGS: 148 11:16:12 -501.275623 11.139553 BFGS: 149 11:16:12 -502.464159 11.037171 BFGS: 150 11:16:12 -503.582553 10.949622 BFGS: 151 11:16:12 -504.722782 10.781405 BFGS: 152 11:16:12 -505.883333 10.690206 BFGS: 153 11:16:13 -507.050857 11.562398 BFGS: 154 11:16:13 -508.201853 12.607931 BFGS: 155 11:16:13 -509.324664 13.576199 BFGS: 156 11:16:13 -510.383269 16.578110 BFGS: 157 11:16:13 -511.368147 19.025044 BFGS: 158 11:16:13 -512.271299 20.519040 BFGS: 159 11:16:13 -513.140543 21.818966 BFGS: 160 11:16:13 -513.977146 22.336875 BFGS: 161 11:16:13 -514.839113 23.304097 BFGS: 162 11:16:13 -515.686874 23.421732 BFGS: 163 11:16:14 -516.570330 24.032659 BFGS: 164 11:16:14 -517.455725 24.174737 BFGS: 165 11:16:14 -518.349216 24.343112 BFGS: 166 11:16:14 -519.234241 24.226042 BFGS: 167 11:16:14 -520.090768 23.931691 BFGS: 168 11:16:14 -520.927190 23.390648 BFGS: 169 11:16:14 -521.737859 22.770038 BFGS: 170 11:16:14 -522.549240 22.049886 BFGS: 171 11:16:14 -523.349202 21.363756 BFGS: 172 11:16:14 -524.165330 20.651164 BFGS: 173 11:16:15 -524.976116 19.902943 BFGS: 174 11:16:15 -525.810127 19.238751 BFGS: 175 11:16:15 -526.652029 18.429628 BFGS: 176 11:16:15 -527.519035 17.752788 BFGS: 177 11:16:15 -528.403565 17.466501 BFGS: 178 11:16:15 -529.308866 17.478475 BFGS: 179 11:16:15 -530.223621 17.498455 BFGS: 180 11:16:15 -531.143264 17.471910 BFGS: 181 11:16:15 -532.062795 17.413230 BFGS: 182 11:16:15 -532.978803 17.307569 BFGS: 183 11:16:16 -533.884157 17.141995 BFGS: 184 11:16:16 -534.772480 16.886058 BFGS: 185 11:16:16 -535.632352 16.556682 BFGS: 186 11:16:16 -536.456559 16.091392 BFGS: 187 11:16:16 -537.239842 15.550882 BFGS: 188 11:16:16 -537.995641 14.902985 BFGS: 189 11:16:16 -538.731425 14.348798 BFGS: 190 11:16:16 -539.466600 13.771453 BFGS: 191 11:16:16 -540.190735 13.425920 BFGS: 192 11:16:16 -540.920177 12.978018 BFGS: 193 11:16:16 -541.641526 12.718205 BFGS: 194 11:16:17 -542.372948 12.308470 BFGS: 195 11:16:17 -543.096103 12.176866 BFGS: 196 11:16:17 -543.841521 11.640935 BFGS: 197 11:16:17 -544.567404 11.665442 BFGS: 198 11:16:17 -545.314902 11.265939 BFGS: 199 11:16:17 -546.056206 11.177176 BFGS: 200 11:16:17 -546.799448 10.938246 BFGS: 201 11:16:17 -547.537101 10.801233 BFGS: 202 11:16:17 -548.271908 11.124722 BFGS: 203 11:16:17 -549.016856 11.667451 BFGS: 204 11:16:17 -549.772424 12.150216 BFGS: 205 11:16:17 -550.547435 12.738523 BFGS: 206 11:16:17 -551.332653 13.195027 BFGS: 207 11:16:17 -552.145799 13.831719 BFGS: 208 11:16:18 -553.034423 14.247402 BFGS: 209 11:16:18 -553.898843 14.550417 BFGS: 210 11:16:18 -554.759635 14.443443 BFGS: 211 11:16:18 -555.574806 13.932474 BFGS: 212 11:16:18 -556.376278 13.449245 BFGS: 213 11:16:18 -557.129603 12.781474 BFGS: 214 11:16:18 -557.870558 12.567208 BFGS: 215 11:16:18 -558.568714 12.396737 BFGS: 216 11:16:18 -559.269522 12.454180 BFGS: 217 11:16:18 -559.930268 12.497092 BFGS: 218 11:16:18 -560.610903 12.459734 BFGS: 219 11:16:18 -561.248396 12.721756 BFGS: 220 11:16:18 -561.915746 12.605181 BFGS: 221 11:16:19 -562.557546 12.926799 BFGS: 222 11:16:19 -563.234462 12.858853 BFGS: 223 11:16:19 -563.942219 13.042530 BFGS: 224 11:16:19 -564.704164 12.999526 BFGS: 225 11:16:19 -565.543791 12.918627 BFGS: 226 11:16:19 -566.408720 12.745040 BFGS: 227 11:16:19 -567.274759 12.457461 BFGS: 228 11:16:19 -568.182481 12.078019 BFGS: 229 11:16:19 -569.090854 11.716297 BFGS: 230 11:16:19 -569.983767 11.235896 BFGS: 231 11:16:19 -570.827806 11.388232 BFGS: 232 11:16:19 -571.676103 10.068984 BFGS: 233 11:16:20 -572.497775 9.756105 BFGS: 234 11:16:20 -573.342201 9.266845 BFGS: 235 11:16:20 -574.163971 9.815926 BFGS: 236 11:16:20 -575.007727 10.317050 BFGS: 237 11:16:20 -575.834116 11.151109 BFGS: 238 11:16:20 -576.662071 11.813410 BFGS: 239 11:16:20 -577.467373 12.703882 BFGS: 240 11:16:20 -578.205578 13.236610 BFGS: 241 11:16:20 -578.915154 13.800275 BFGS: 242 11:16:20 -579.498868 13.973524 BFGS: 243 11:16:20 -580.079893 13.810511 BFGS: 244 11:16:20 -580.555768 13.466972 BFGS: 245 11:16:21 -581.048960 12.624819 BFGS: 246 11:16:21 -581.468311 11.721889 BFGS: 247 11:16:21 -581.904410 10.500909 BFGS: 248 11:16:21 -582.309460 9.211611 BFGS: 249 11:16:21 -582.698276 8.002668 BFGS: 250 11:16:21 -583.067101 6.804164 BFGS: 251 11:16:21 -583.395965 6.795557 BFGS: 252 11:16:21 -583.710501 6.678571 BFGS: 253 11:16:21 -583.993721 6.650881 BFGS: 254 11:16:22 -584.269131 6.667050 BFGS: 255 11:16:22 -584.529665 6.625924 BFGS: 256 11:16:22 -584.785950 6.670454 BFGS: 257 11:16:22 -585.036794 6.650938 BFGS: 258 11:16:22 -585.285419 6.691054 BFGS: 259 11:16:22 -585.532573 6.686837 BFGS: 260 11:16:22 -585.779272 6.722554 BFGS: 261 11:16:22 -586.026002 6.727390 BFGS: 262 11:16:22 -586.273185 6.757903 BFGS: 263 11:16:23 -586.521296 6.766653 BFGS: 264 11:16:23 -586.769625 6.859010 BFGS: 265 11:16:23 -587.019209 6.977433 BFGS: 266 11:16:23 -587.269564 7.107353 BFGS: 267 11:16:24 -587.520845 7.185962 BFGS: 268 11:16:24 -587.772600 7.292914 BFGS: 269 11:16:24 -588.025738 7.322543 BFGS: 270 11:16:24 -588.279085 7.417744 BFGS: 271 11:16:24 -588.533777 7.402298 BFGS: 272 11:16:24 -588.788575 7.488250 BFGS: 273 11:16:24 -589.044653 7.432885 BFGS: 274 11:16:24 -589.300755 7.504737 BFGS: 275 11:16:24 -589.558282 7.431572 BFGS: 276 11:16:25 -589.815979 7.469361 BFGS: 277 11:16:25 -590.075033 7.392744 BFGS: 278 11:16:25 -590.334612 7.397269 BFGS: 279 11:16:25 -590.595431 7.322008 BFGS: 280 11:16:25 -590.857289 7.302397 BFGS: 281 11:16:25 -591.120008 7.219063 BFGS: 282 11:16:25 -591.383816 7.175025 BFGS: 283 11:16:25 -591.648863 7.092792 BFGS: 284 11:16:25 -591.915349 7.028649 BFGS: 285 11:16:25 -592.182998 6.940520 BFGS: 286 11:16:25 -592.451745 6.866642 BFGS: 287 11:16:26 -592.722260 6.786122 BFGS: 288 11:16:26 -592.994652 6.786177 BFGS: 289 11:16:26 -593.268034 6.782757 BFGS: 290 11:16:26 -593.543822 6.776709 BFGS: 291 11:16:26 -593.820832 6.766758 BFGS: 292 11:16:26 -594.099967 6.754068 BFGS: 293 11:16:26 -594.380859 6.737389 BFGS: 294 11:16:26 -594.664002 6.823438 BFGS: 295 11:16:26 -594.948876 7.030242 BFGS: 296 11:16:27 -595.236645 7.232449 BFGS: 297 11:16:27 -595.526797 7.430553 BFGS: 298 11:16:27 -595.819536 7.629784 BFGS: 299 11:16:27 -596.115207 7.824716 BFGS: 300 11:16:27 -596.413782 8.012529 BFGS: 301 11:16:27 -596.715869 8.194796 BFGS: 302 11:16:28 -597.020859 8.372160 BFGS: 303 11:16:28 -597.329538 8.544947 BFGS: 304 11:16:28 -597.640846 8.702267 BFGS: 305 11:16:28 -597.955852 8.848948 BFGS: 306 11:16:28 -598.272794 8.988249 BFGS: 307 11:16:28 -598.592644 9.111667 BFGS: 308 11:16:29 -598.913655 9.229396 BFGS: 309 11:16:29 -599.236352 9.329668 BFGS: 310 11:16:29 -599.557884 9.433610 BFGS: 311 11:16:29 -599.879554 9.522412 BFGS: 312 11:16:29 -600.201940 9.642343 BFGS: 313 11:16:30 -600.531101 9.728068 BFGS: 314 11:16:30 -600.875190 9.871484 BFGS: 315 11:16:30 -601.206009 9.856317 BFGS: 316 11:16:30 -601.536467 9.874822 BFGS: 317 11:16:30 -601.865993 9.658368 BFGS: 318 11:16:30 -602.212019 9.409094 BFGS: 319 11:16:30 -602.575636 8.945976 BFGS: 320 11:16:30 -602.954935 8.413360 BFGS: 321 11:16:30 -603.351123 7.693758 BFGS: 322 11:16:30 -603.748587 6.947163 BFGS: 323 11:16:31 -604.150835 6.322117 BFGS: 324 11:16:31 -604.537461 6.017603 BFGS: 325 11:16:31 -604.897967 5.837874 BFGS: 326 11:16:31 -605.225475 5.794095 BFGS: 327 11:16:31 -605.514542 5.778915 BFGS: 328 11:16:31 -605.780397 5.545567 BFGS: 329 11:16:31 -606.008672 5.641876 BFGS: 330 11:16:31 -606.228000 5.239331 BFGS: 331 11:16:31 -606.401796 5.319505 BFGS: 332 11:16:31 -606.574933 5.479240 BFGS: 333 11:16:32 -606.725484 5.553378 BFGS: 334 11:16:32 -606.875122 5.605457 BFGS: 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0.593999 BFGS: 1008 11:18:15 -732.797998 0.566211 BFGS: 1009 11:18:15 -732.798983 0.585401 BFGS: 1010 11:18:16 -732.799885 0.544002 BFGS: 1011 11:18:16 -732.800507 0.552329 BFGS: 1012 11:18:16 -732.801060 0.594430 BFGS: 1013 11:18:16 -732.801341 0.581516 BFGS: 1014 11:18:16 -732.802145 0.650173 BFGS: 1015 11:18:16 -732.802516 0.672343 BFGS: 1016 11:18:17 -732.802767 0.662909 BFGS: 1017 11:18:17 -732.802961 0.627273 BFGS: 1018 11:18:17 -732.803138 0.600091 BFGS: 1019 11:18:17 -732.803345 0.582004 BFGS: 1020 11:18:17 -732.803579 0.577522 BFGS: 1021 11:18:17 -732.803794 0.585563 BFGS: 1022 11:18:18 -732.803962 0.607487 BFGS: 1023 11:18:18 -732.804104 0.629824 BFGS: 1024 11:18:18 -732.804255 0.638114 BFGS: 1025 11:18:18 -732.804407 0.647309 BFGS: 1026 11:18:18 -732.804577 0.637197 BFGS: 1027 11:18:18 -732.804694 0.630183 BFGS: 1028 11:18:18 -732.804802 0.616198 BFGS: 1029 11:18:18 -732.804910 0.610746 BFGS: 1030 11:18:18 -732.805060 0.604437 BFGS: 1031 11:18:19 -732.805231 0.602904 BFGS: 1032 11:18:19 -732.805416 0.615093 BFGS: 1033 11:18:19 -732.805537 0.616967 BFGS: 1034 11:18:19 -732.805617 0.624651 BFGS: 1035 11:18:19 -732.805674 0.615495 BFGS: 1036 11:18:19 -732.805727 0.614042 BFGS: 1037 11:18:19 -732.805781 0.603201 BFGS: 1038 11:18:19 -732.805825 0.594219 BFGS: 1039 11:18:19 -732.805863 0.580460 BFGS: 1040 11:18:19 -732.805892 0.566356 BFGS: 1041 11:18:20 -732.805917 0.559083 BFGS: 1042 11:18:20 -732.805932 0.553358 BFGS: 1043 11:18:20 -732.805953 0.550409 BFGS: 1044 11:18:20 -732.805964 0.552355 BFGS: 1045 11:18:20 -732.805984 0.561231 BFGS: 1046 11:18:20 -732.806000 0.569213 BFGS: 1047 11:18:20 -732.806017 0.578272 BFGS: 1048 11:18:20 -732.806030 0.580712 BFGS: 1049 11:18:20 -732.806042 0.578509 BFGS: 1050 11:18:20 -732.806052 0.571872 BFGS: 1051 11:18:21 -732.806062 0.564102 BFGS: 1052 11:18:21 -732.806069 0.557772 BFGS: 1053 11:18:21 -732.806074 0.555297 BFGS: 1054 11:18:21 -732.806079 0.555034 BFGS: 1055 11:18:21 -732.806082 0.556534 BFGS: 1056 11:18:21 -732.806086 0.557353 BFGS: 1057 11:18:21 -732.806089 0.557297 BFGS: 1058 11:18:21 -732.806092 0.555142 BFGS: 1059 11:18:21 -732.806094 0.552279 BFGS: 1060 11:18:22 -732.806095 0.549545 BFGS: 1061 11:18:22 -732.806096 0.547795 BFGS: 1062 11:18:22 -732.806096 0.546537 BFGS: 1063 11:18:22 -732.806097 0.545872 BFGS: 1064 11:18:22 -732.806097 0.545572 BFGS: 1065 11:18:22 -732.806098 0.545665 BFGS: 1066 11:18:22 -732.806098 0.545791 BFGS: 1067 11:18:22 -732.806098 0.545913 BFGS: 1068 11:18:22 -732.806098 0.545976 BFGS: 1069 11:18:22 -732.806098 0.546026 BFGS: 1070 11:18:23 -732.806098 0.546047 BFGS: 1071 11:18:23 -732.806098 0.546065 BFGS: 1072 11:18:23 -732.806098 0.546072 BFGS: 1073 11:18:23 -732.806098 0.546084 BFGS: 1074 11:18:23 -732.806098 0.546094 BFGS: 1075 11:18:23 -732.806098 0.546102 BFGS: 1076 11:18:23 -732.806098 0.546110 BFGS: 1077 11:18:23 -732.806098 0.546111 BFGS: 1078 11:18:23 -732.806098 0.546108 BFGS: 1079 11:18:24 -732.806098 0.546105 BFGS: 1080 11:18:24 -732.806098 0.546100 BFGS: 1081 11:18:24 -732.806098 0.546094 BFGS: 1082 11:18:24 -732.806098 0.546083 BFGS: 1083 11:18:24 -732.806098 0.546064 BFGS: 1084 11:18:24 -732.806098 0.546032 BFGS: 1085 11:18:24 -732.806098 0.545978 BFGS: 1086 11:18:24 -732.806098 0.545888 BFGS: 1087 11:18:24 -732.806098 0.545735 BFGS: 1088 11:18:25 -732.806098 0.545480 BFGS: 1089 11:18:25 -732.806098 0.545052 BFGS: 1090 11:18:25 -732.806099 0.544338 BFGS: 1091 11:18:25 -732.806101 0.543147 BFGS: 1092 11:18:25 -732.806106 0.541160 BFGS: 1093 11:18:25 -732.806119 0.537837 BFGS: 1094 11:18:25 -732.806153 0.532832 BFGS: 1095 11:18:25 -732.806242 0.531859 BFGS: 1096 11:18:25 -732.806472 0.529700 BFGS: 1097 11:18:26 -732.807068 0.527475 BFGS: 1098 11:18:26 -732.808571 0.523754 BFGS: 1099 11:18:26 -732.812003 0.679654 BFGS: 1100 11:18:26 -732.819192 0.817602 BFGS: 1101 11:18:26 -732.829203 0.727329 BFGS: 1102 11:18:26 -732.837067 0.352398 BFGS: 1103 11:18:26 -732.839316 0.257869 BFGS: 1104 11:18:26 -732.839564 0.223568 BFGS: 1105 11:18:26 -732.839606 0.218937 BFGS: 1106 11:18:26 -732.839636 0.220746 BFGS: 1107 11:18:27 -732.839645 0.220642 BFGS: 1108 11:18:27 -732.839712 0.224351 BFGS: 1109 11:18:27 -732.839832 0.226972 BFGS: 1110 11:18:27 -732.840176 0.314926 BFGS: 1111 11:18:27 -732.840951 0.428271 BFGS: 1112 11:18:27 -732.842592 0.531494 BFGS: 1113 11:18:27 -732.845059 0.507213 BFGS: 1114 11:18:27 -732.847068 0.280993 BFGS: 1115 11:18:27 -732.847720 0.063696 BFGS: 1116 11:18:28 -732.847794 0.005746 BFGS: 1117 11:18:28 -732.847796 0.003360 BFGS: 1118 11:18:28 -732.847796 0.002251 BFGS: 1119 11:18:28 -732.847796 0.002296 BFGS: 1120 11:18:28 -732.847796 0.002308 BFGS: 1121 11:18:28 -732.847796 0.002420 BFGS: 1122 11:18:28 -732.847796 0.002571 BFGS: 1123 11:18:28 -732.847796 0.002602 BFGS: 1124 11:18:28 -732.847796 0.002705 BFGS: 1125 11:18:28 -732.847796 0.002746 BFGS: 1126 11:18:28 -732.847796 0.002842 BFGS: 1127 11:18:29 -732.847796 0.002958 BFGS: 1128 11:18:29 -732.847796 0.003134 BFGS: 1129 11:18:29 -732.847796 0.003357 BFGS: 1130 11:18:29 -732.847796 0.003561 BFGS: 1131 11:18:29 -732.847797 0.003488 BFGS: 1132 11:18:29 -732.847797 0.002803 BFGS: 1133 11:18:29 -732.847797 0.001531 BFGS: 1134 11:18:29 -732.847797 0.000352 BFGS: 1135 11:18:30 -732.847797 0.000037 BFGS: 1136 11:18:30 -732.847797 0.000006 BFGS: 1137 11:18:30 -732.847797 0.000000 BFGS: 1138 11:18:30 -732.847797 0.000000 BFGS: 1139 11:18:30 -732.847797 0.000000 BFGS: 1140 11:18:30 -732.847797 0.000000 BFGS: 1141 11:18:30 -732.847797 0.000000 BFGS: 1142 11:18:30 -732.847797 0.000000 Minimization converged after 1142 steps. Maximum force component: 4.96641897585978e-09 eV/Angstrom Maximum stress component: 9.197537965811679e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.78212577 0.84435781 0.442555 ] [0.21787423 0.15564219 0.557445 ] [0.9614925 0.45649833 0.5495901 ] [0.0385075 0.54350167 0.4504099 ] [0.20938204 0.46154831 0.61182518] [0.79061796 0.53845169 0.38817482] [0.97893905 0.37651782 0.37967658] [0.02106095 0.62348218 0.62032342] [0.02500667 0.7171267 0.48629067] [0.97499333 0.2828733 0.51370933] [0.61271272 0.85436108 0.5526693 ] [0.38728728 0.14563892 0.4473307 ] [0.79951431 0.68866695 0.48623713] [0.20048569 0.31133305 0.51376287] [0.5344857 0.96939681 0.41617305] [0.4655143 0.03060319 0.58382695] [0.25534333 0.59112692 0.55808582] [0.74465667 0.40887308 0.44191418] [0.8799617 0.80106751 0.62402728] [0.1200383 0.19893249 0.37597272] [0.72768348 0.97673026 0.57564216] [0.27231652 0.02326974 0.42435784] [0.71850376 0.97737651 0.88323215] [0.28149624 0.02262349 0.11676785] [0.82712992 0.05986533 0.31940409] [0.17287008 0.94013467 0.68059591] [0.24107 0.65315277 0.91316477] [0.75893 0.34684723 0.08683523] [0.35813603 0.7277755 0.34322999] [0.64186397 0.2722245 0.65677001] [0.67612469 0.62401888 0.72401454] [0.32387531 0.37598112 0.27598546] [0.81651372 0.69464501 0.16627445] [0.18348628 0.30535499 0.83372555]] cellpar = Cell([[4.708281836662152, 1.7788158526889704, 1.7174576811363769], [0.00040541254673204393, 7.7865426922260115, 1.551928404180789], [-3.3059161348753285, -2.410353751525066, 5.813894810754536]]) forces = [[ 1.70231990e-09 1.05571045e-09 -4.31495289e-10] [-1.70231990e-09 -1.05571045e-09 4.31495289e-10] [ 1.13104141e-09 8.34534648e-10 1.62922320e-09] [-1.13104141e-09 -8.34534648e-10 -1.62922320e-09] [ 4.52838039e-10 -2.14240237e-09 2.39138587e-09] [-4.52838039e-10 2.14240237e-09 -2.39138587e-09] [-8.77558836e-10 -1.88522876e-09 6.05018881e-10] [ 8.77558836e-10 1.88522876e-09 -6.05018881e-10] [-9.83858789e-10 -1.90599495e-09 3.36890646e-09] [ 9.83858789e-10 1.90599495e-09 -3.36890646e-09] [ 2.56836789e-09 -3.37106488e-09 2.78752814e-09] [-2.56836789e-09 3.37106488e-09 -2.78752814e-09] [-1.80081004e-09 3.28207721e-10 -1.04098813e-09] [ 1.80081004e-09 -3.28207721e-10 1.04098813e-09] [-1.13511195e-09 2.11589440e-09 -2.37582205e-09] [ 1.13511195e-09 -2.11589440e-09 2.37582205e-09] [-1.31401098e-09 1.58125393e-09 -1.14512001e-10] [ 1.31401098e-09 -1.58125393e-09 1.14512001e-10] [-2.34995888e-12 1.06786121e-09 -4.28598011e-09] [ 2.34995888e-12 -1.06786121e-09 4.28598011e-09] [-6.25905836e-10 -9.34940207e-10 2.64533034e-09] [ 6.25905836e-10 9.34940207e-10 -2.64533034e-09] [ 2.22648922e-09 9.16158183e-10 -4.46752115e-09] [-2.22648922e-09 -9.16158183e-10 4.46752115e-09] [ 2.17433327e-10 3.98194627e-10 2.44046184e-09] [-2.17433327e-10 -3.98194627e-10 -2.44046184e-09] [ 1.50747546e-09 -1.05028146e-09 4.96641898e-09] [-1.50747546e-09 1.05028146e-09 -4.96641898e-09] [-4.33406291e-09 7.83717132e-10 1.79483419e-09] [ 4.33406291e-09 -7.83717132e-10 -1.79483419e-09] [-2.34129072e-09 2.93102331e-09 1.70923810e-09] [ 2.34129072e-09 -2.93102331e-09 -1.70923810e-09] [ 1.17646124e-09 8.60918632e-10 3.67228078e-09] [-1.17646124e-09 -8.60918632e-10 -3.67228078e-09]] stress = [-5.21947279e-11 -9.19753797e-11 1.78317471e-11 -4.30952767e-12 -6.10855766e-11 6.73015222e-11] energy per atom = -21.554346966546834 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0