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 13:54:15 -127.402524 84.6461 BFGS: 1 13:54:15 -157.741170 33.8339 BFGS: 2 13:54:15 -171.115949 33.0848 BFGS: 3 13:54:15 -178.293849 30.3904 BFGS: 4 13:54:15 -184.469485 28.7605 BFGS: 5 13:54:15 -190.367954 27.1788 BFGS: 6 13:54:15 -196.390646 25.6917 BFGS: 7 13:54:15 -202.719774 24.1616 BFGS: 8 13:54:15 -209.375091 22.5364 BFGS: 9 13:54:15 -216.359347 20.7804 BFGS: 10 13:54:15 -223.259540 19.0755 BFGS: 11 13:54:15 -229.953020 17.4485 BFGS: 12 13:54:15 -236.485697 16.6916 BFGS: 13 13:54:15 -243.000979 16.4384 BFGS: 14 13:54:15 -249.485338 16.4854 BFGS: 15 13:54:16 -255.595703 16.1440 BFGS: 16 13:54:16 -261.448001 16.1149 BFGS: 17 13:54:16 -267.050493 16.5574 BFGS: 18 13:54:16 -272.151973 17.1276 BFGS: 19 13:54:16 -276.965174 17.9585 BFGS: 20 13:54:16 -281.685770 18.1238 BFGS: 21 13:54:16 -286.346900 14.5916 BFGS: 22 13:54:16 -291.556298 10.6814 BFGS: 23 13:54:16 -296.888788 10.8991 BFGS: 24 13:54:16 -301.773450 9.9577 BFGS: 25 13:54:16 -306.433203 9.1370 BFGS: 26 13:54:16 -310.481751 7.4615 BFGS: 27 13:54:16 -314.264847 6.0686 BFGS: 28 13:54:16 -317.662349 5.1765 BFGS: 29 13:54:16 -320.737564 5.3066 BFGS: 30 13:54:16 -323.708828 6.1185 BFGS: 31 13:54:16 -326.556277 6.9384 BFGS: 32 13:54:16 -329.417930 7.7175 BFGS: 33 13:54:16 -332.142364 8.4461 BFGS: 34 13:54:16 -334.875271 9.1146 BFGS: 35 13:54:16 -337.636907 9.7152 BFGS: 36 13:54:16 -340.261791 10.1870 BFGS: 37 13:54:16 -342.703230 10.4949 BFGS: 38 13:54:16 -345.112393 10.6880 BFGS: 39 13:54:16 -347.064340 10.7764 BFGS: 40 13:54:16 -349.273854 11.0092 BFGS: 41 13:54:16 -351.562905 11.1875 BFGS: 42 13:54:16 -353.777138 11.2543 BFGS: 43 13:54:16 -355.680096 11.1994 BFGS: 44 13:54:17 -357.310066 11.0964 BFGS: 45 13:54:17 -358.879365 11.0031 BFGS: 46 13:54:17 -360.498152 10.8877 BFGS: 47 13:54:17 -362.134968 10.7431 BFGS: 48 13:54:17 -363.574404 10.6639 BFGS: 49 13:54:17 -364.911366 10.6208 BFGS: 50 13:54:17 -366.204700 10.5630 BFGS: 51 13:54:17 -367.422951 10.5083 BFGS: 52 13:54:17 -368.489949 10.4801 BFGS: 53 13:54:17 -369.416626 10.4634 BFGS: 54 13:54:17 -370.271206 10.4482 BFGS: 55 13:54:18 -371.096528 10.4159 BFGS: 56 13:54:18 -371.915409 10.3831 BFGS: 57 13:54:18 -372.744906 10.3370 BFGS: 58 13:54:18 -373.589284 10.2929 BFGS: 59 13:54:18 -374.452015 10.5181 BFGS: 60 13:54:18 -375.323712 11.0550 BFGS: 61 13:54:18 -376.184847 11.6794 BFGS: 62 13:54:19 -377.001834 12.2952 BFGS: 63 13:54:19 -377.741216 12.8836 BFGS: 64 13:54:19 -378.453560 13.1934 BFGS: 65 13:54:19 -379.160849 13.3169 BFGS: 66 13:54:19 -379.870667 13.3090 BFGS: 67 13:54:19 -380.583116 13.2495 BFGS: 68 13:54:20 -381.303050 13.1484 BFGS: 69 13:54:20 -382.026325 13.0388 BFGS: 70 13:54:20 -382.754733 12.9251 BFGS: 71 13:54:20 -383.484834 12.8126 BFGS: 72 13:54:21 -384.215423 12.7003 BFGS: 73 13:54:21 -384.952492 12.5817 BFGS: 74 13:54:21 -385.700284 12.4605 BFGS: 75 13:54:21 -386.463365 12.3456 BFGS: 76 13:54:22 -387.245765 12.2311 BFGS: 77 13:54:22 -388.060084 12.1224 BFGS: 78 13:54:22 -388.928142 12.0084 BFGS: 79 13:54:22 -389.889836 11.8892 BFGS: 80 13:54:22 -391.019986 11.7995 BFGS: 81 13:54:23 -392.402726 11.9182 BFGS: 82 13:54:23 -394.065293 12.0176 BFGS: 83 13:54:23 -395.818114 12.0775 BFGS: 84 13:54:23 -397.367703 12.0450 BFGS: 85 13:54:23 -398.939028 12.0117 BFGS: 86 13:54:23 -400.441534 12.0072 BFGS: 87 13:54:24 -401.890549 11.9986 BFGS: 88 13:54:24 -403.355795 11.9906 BFGS: 89 13:54:24 -404.923391 12.0032 BFGS: 90 13:54:24 -406.681518 12.1247 BFGS: 91 13:54:24 -408.307702 14.2704 BFGS: 92 13:54:24 -409.744556 16.9724 BFGS: 93 13:54:24 -410.945667 18.4648 BFGS: 94 13:54:25 -412.424251 21.2650 BFGS: 95 13:54:25 -414.199803 21.8365 BFGS: 96 13:54:25 -415.983380 21.2807 BFGS: 97 13:54:25 -419.452143 19.9668 BFGS: 98 13:54:25 -422.766818 18.3965 BFGS: 99 13:54:26 -425.345101 18.8680 BFGS: 100 13:54:26 -428.107635 19.5898 BFGS: 101 13:54:26 -430.947488 19.8632 BFGS: 102 13:54:26 -434.264317 17.4953 BFGS: 103 13:54:26 -437.904457 16.1564 BFGS: 104 13:54:26 -441.490509 14.1098 BFGS: 105 13:54:26 -444.884187 11.2441 BFGS: 106 13:54:26 -447.210943 11.3382 BFGS: 107 13:54:26 -449.281454 14.5938 BFGS: 108 13:54:26 -451.019580 17.3842 BFGS: 109 13:54:26 -452.936698 19.8577 BFGS: 110 13:54:27 -454.908950 21.8250 BFGS: 111 13:54:27 -457.172052 23.7662 BFGS: 112 13:54:27 -459.504298 24.2383 BFGS: 113 13:54:27 -461.557008 25.7956 BFGS: 114 13:54:28 -463.287594 23.0892 BFGS: 115 13:54:28 -464.806667 24.5326 BFGS: 116 13:54:28 -466.302687 22.8515 BFGS: 117 13:54:29 -467.747969 22.7284 BFGS: 118 13:54:29 -469.169881 22.3984 BFGS: 119 13:54:29 -470.576454 22.0783 BFGS: 120 13:54:29 -471.965936 21.8121 BFGS: 121 13:54:30 -473.346711 21.3455 BFGS: 122 13:54:30 -474.704854 20.8492 BFGS: 123 13:54:30 -476.051922 20.2929 BFGS: 124 13:54:30 -477.431354 19.5447 BFGS: 125 13:54:31 -478.785213 18.7423 BFGS: 126 13:54:31 -480.100016 18.8456 BFGS: 127 13:54:31 -481.399773 18.1186 BFGS: 128 13:54:31 -482.617591 17.4545 BFGS: 129 13:54:31 -483.786149 16.3279 BFGS: 130 13:54:31 -484.832701 16.0395 BFGS: 131 13:54:31 -485.874675 14.8543 BFGS: 132 13:54:31 -486.801621 14.6499 BFGS: 133 13:54:31 -487.712884 14.0956 BFGS: 134 13:54:32 -488.545531 13.6327 BFGS: 135 13:54:32 -489.357402 13.4216 BFGS: 136 13:54:32 -490.127629 12.9642 BFGS: 137 13:54:32 -490.884173 12.7536 BFGS: 138 13:54:32 -491.628031 12.3395 BFGS: 139 13:54:33 -492.371664 11.9793 BFGS: 140 13:54:33 -493.116046 11.4202 BFGS: 141 13:54:33 -493.861879 11.0236 BFGS: 142 13:54:33 -494.586028 10.8829 BFGS: 143 13:54:33 -495.418910 10.9232 BFGS: 144 13:54:33 -496.311568 10.9393 BFGS: 145 13:54:33 -497.354151 10.9636 BFGS: 146 13:54:34 -498.561792 11.0651 BFGS: 147 13:54:34 -499.941275 11.0843 BFGS: 148 13:54:34 -501.275623 11.1396 BFGS: 149 13:54:34 -502.464159 11.0372 BFGS: 150 13:54:34 -503.582553 10.9496 BFGS: 151 13:54:35 -504.722782 10.7814 BFGS: 152 13:54:35 -505.883333 10.6902 BFGS: 153 13:54:35 -507.050857 11.5624 BFGS: 154 13:54:35 -508.201853 12.6079 BFGS: 155 13:54:35 -509.324664 13.5762 BFGS: 156 13:54:36 -510.383269 16.5781 BFGS: 157 13:54:36 -511.368147 19.0250 BFGS: 158 13:54:36 -512.271299 20.5190 BFGS: 159 13:54:36 -513.140543 21.8190 BFGS: 160 13:54:36 -513.977146 22.3369 BFGS: 161 13:54:37 -514.839113 23.3041 BFGS: 162 13:54:37 -515.686874 23.4217 BFGS: 163 13:54:37 -516.570330 24.0327 BFGS: 164 13:54:37 -517.455725 24.1747 BFGS: 165 13:54:38 -518.349216 24.3431 BFGS: 166 13:54:38 -519.234241 24.2260 BFGS: 167 13:54:38 -520.090768 23.9317 BFGS: 168 13:54:38 -520.927190 23.3906 BFGS: 169 13:54:39 -521.737859 22.7700 BFGS: 170 13:54:39 -522.549240 22.0499 BFGS: 171 13:54:39 -523.349202 21.3638 BFGS: 172 13:54:39 -524.165330 20.6512 BFGS: 173 13:54:40 -524.976116 19.9029 BFGS: 174 13:54:40 -525.810127 19.2388 BFGS: 175 13:54:40 -526.652029 18.4296 BFGS: 176 13:54:40 -527.519035 17.7528 BFGS: 177 13:54:40 -528.403565 17.4665 BFGS: 178 13:54:41 -529.308866 17.4785 BFGS: 179 13:54:41 -530.223621 17.4985 BFGS: 180 13:54:41 -531.143264 17.4719 BFGS: 181 13:54:41 -532.062795 17.4132 BFGS: 182 13:54:42 -532.978803 17.3076 BFGS: 183 13:54:42 -533.884157 17.1420 BFGS: 184 13:54:42 -534.772480 16.8861 BFGS: 185 13:54:42 -535.632352 16.5567 BFGS: 186 13:54:42 -536.456559 16.0914 BFGS: 187 13:54:43 -537.239842 15.5509 BFGS: 188 13:54:43 -537.995641 14.9030 BFGS: 189 13:54:43 -538.731425 14.3488 BFGS: 190 13:54:43 -539.466600 13.7715 BFGS: 191 13:54:44 -540.190735 13.4259 BFGS: 192 13:54:44 -540.920177 12.9780 BFGS: 193 13:54:44 -541.641526 12.7182 BFGS: 194 13:54:45 -542.372948 12.3085 BFGS: 195 13:54:45 -543.096103 12.1769 BFGS: 196 13:54:45 -543.841521 11.6409 BFGS: 197 13:54:45 -544.567404 11.6654 BFGS: 198 13:54:46 -545.314902 11.2659 BFGS: 199 13:54:46 -546.056206 11.1772 BFGS: 200 13:54:46 -546.799448 10.9382 BFGS: 201 13:54:47 -547.537101 10.8012 BFGS: 202 13:54:47 -548.271908 11.1247 BFGS: 203 13:54:47 -549.016856 11.6675 BFGS: 204 13:54:48 -549.772424 12.1502 BFGS: 205 13:54:48 -550.547435 12.7385 BFGS: 206 13:54:48 -551.332653 13.1950 BFGS: 207 13:54:48 -552.145799 13.8317 BFGS: 208 13:54:49 -553.034423 14.2474 BFGS: 209 13:54:49 -553.898843 14.5504 BFGS: 210 13:54:49 -554.759635 14.4434 BFGS: 211 13:54:49 -555.574806 13.9325 BFGS: 212 13:54:50 -556.376278 13.4492 BFGS: 213 13:54:50 -557.129603 12.7815 BFGS: 214 13:54:50 -557.870558 12.5672 BFGS: 215 13:54:51 -558.568714 12.3967 BFGS: 216 13:54:51 -559.269522 12.4542 BFGS: 217 13:54:51 -559.930268 12.4971 BFGS: 218 13:54:52 -560.610903 12.4597 BFGS: 219 13:54:52 -561.248396 12.7218 BFGS: 220 13:54:52 -561.915746 12.6052 BFGS: 221 13:54:53 -562.557546 12.9268 BFGS: 222 13:54:53 -563.234462 12.8589 BFGS: 223 13:54:53 -563.942219 13.0425 BFGS: 224 13:54:53 -564.704164 12.9995 BFGS: 225 13:54:54 -565.543791 12.9186 BFGS: 226 13:54:54 -566.408720 12.7450 BFGS: 227 13:54:54 -567.274759 12.4575 BFGS: 228 13:54:54 -568.182481 12.0780 BFGS: 229 13:54:54 -569.090854 11.7163 BFGS: 230 13:54:55 -569.983767 11.2359 BFGS: 231 13:54:55 -570.827806 11.3882 BFGS: 232 13:54:55 -571.676103 10.0690 BFGS: 233 13:54:55 -572.497775 9.7561 BFGS: 234 13:54:56 -573.342201 9.2668 BFGS: 235 13:54:56 -574.163971 9.8159 BFGS: 236 13:54:56 -575.007727 10.3171 BFGS: 237 13:54:56 -575.834116 11.1511 BFGS: 238 13:54:56 -576.662071 11.8134 BFGS: 239 13:54:57 -577.467373 12.7039 BFGS: 240 13:54:57 -578.205578 13.2366 BFGS: 241 13:54:57 -578.915154 13.8003 BFGS: 242 13:54:57 -579.498868 13.9735 BFGS: 243 13:54:58 -580.079893 13.8105 BFGS: 244 13:54:58 -580.555768 13.4670 BFGS: 245 13:54:58 -581.048960 12.6248 BFGS: 246 13:54:58 -581.468311 11.7219 BFGS: 247 13:54:59 -581.904410 10.5009 BFGS: 248 13:54:59 -582.309460 9.2116 BFGS: 249 13:54:59 -582.698276 8.0027 BFGS: 250 13:54:59 -583.067101 6.8042 BFGS: 251 13:54:59 -583.395965 6.7956 BFGS: 252 13:55:00 -583.710501 6.6786 BFGS: 253 13:55:00 -583.993721 6.6509 BFGS: 254 13:55:00 -584.269131 6.6670 BFGS: 255 13:55:00 -584.529665 6.6259 BFGS: 256 13:55:01 -584.785950 6.6705 BFGS: 257 13:55:01 -585.036794 6.6509 BFGS: 258 13:55:01 -585.285419 6.6911 BFGS: 259 13:55:02 -585.532573 6.6868 BFGS: 260 13:55:02 -585.779272 6.7226 BFGS: 261 13:55:02 -586.026002 6.7274 BFGS: 262 13:55:03 -586.273185 6.7579 BFGS: 263 13:55:03 -586.521296 6.7667 BFGS: 264 13:55:03 -586.769625 6.8590 BFGS: 265 13:55:04 -587.019209 6.9774 BFGS: 266 13:55:04 -587.269564 7.1074 BFGS: 267 13:55:04 -587.520845 7.1860 BFGS: 268 13:55:04 -587.772600 7.2929 BFGS: 269 13:55:04 -588.025738 7.3225 BFGS: 270 13:55:04 -588.279085 7.4177 BFGS: 271 13:55:05 -588.533777 7.4023 BFGS: 272 13:55:05 -588.788575 7.4882 BFGS: 273 13:55:05 -589.044653 7.4329 BFGS: 274 13:55:05 -589.300755 7.5047 BFGS: 275 13:55:05 -589.558282 7.4316 BFGS: 276 13:55:06 -589.815979 7.4694 BFGS: 277 13:55:06 -590.075033 7.3927 BFGS: 278 13:55:06 -590.334612 7.3973 BFGS: 279 13:55:06 -590.595431 7.3220 BFGS: 280 13:55:07 -590.857289 7.3024 BFGS: 281 13:55:07 -591.120008 7.2191 BFGS: 282 13:55:07 -591.383816 7.1750 BFGS: 283 13:55:07 -591.648863 7.0928 BFGS: 284 13:55:07 -591.915349 7.0286 BFGS: 285 13:55:08 -592.182998 6.9405 BFGS: 286 13:55:08 -592.451745 6.8666 BFGS: 287 13:55:08 -592.722260 6.7861 BFGS: 288 13:55:08 -592.994652 6.7862 BFGS: 289 13:55:08 -593.268034 6.7828 BFGS: 290 13:55:08 -593.543822 6.7767 BFGS: 291 13:55:09 -593.820832 6.7668 BFGS: 292 13:55:09 -594.099967 6.7541 BFGS: 293 13:55:09 -594.380859 6.7374 BFGS: 294 13:55:09 -594.664002 6.8234 BFGS: 295 13:55:09 -594.948876 7.0302 BFGS: 296 13:55:10 -595.236645 7.2324 BFGS: 297 13:55:10 -595.526797 7.4306 BFGS: 298 13:55:10 -595.819536 7.6298 BFGS: 299 13:55:10 -596.115207 7.8247 BFGS: 300 13:55:10 -596.413782 8.0125 BFGS: 301 13:55:11 -596.715869 8.1948 BFGS: 302 13:55:11 -597.020859 8.3722 BFGS: 303 13:55:11 -597.329538 8.5449 BFGS: 304 13:55:11 -597.640846 8.7023 BFGS: 305 13:55:11 -597.955852 8.8489 BFGS: 306 13:55:12 -598.272794 8.9882 BFGS: 307 13:55:12 -598.592644 9.1117 BFGS: 308 13:55:12 -598.913655 9.2294 BFGS: 309 13:55:13 -599.236352 9.3297 BFGS: 310 13:55:13 -599.557884 9.4336 BFGS: 311 13:55:13 -599.879554 9.5224 BFGS: 312 13:55:13 -600.201940 9.6423 BFGS: 313 13:55:14 -600.531101 9.7281 BFGS: 314 13:55:14 -600.875190 9.8715 BFGS: 315 13:55:14 -601.206009 9.8563 BFGS: 316 13:55:14 -601.536467 9.8748 BFGS: 317 13:55:15 -601.865993 9.6584 BFGS: 318 13:55:15 -602.212019 9.4091 BFGS: 319 13:55:15 -602.575636 8.9460 BFGS: 320 13:55:16 -602.954935 8.4134 BFGS: 321 13:55:16 -603.351123 7.6938 BFGS: 322 13:55:16 -603.748587 6.9472 BFGS: 323 13:55:16 -604.150835 6.3221 BFGS: 324 13:55:16 -604.537461 6.0176 BFGS: 325 13:55:17 -604.897967 5.8379 BFGS: 326 13:55:17 -605.225475 5.7941 BFGS: 327 13:55:17 -605.514542 5.7789 BFGS: 328 13:55:17 -605.780397 5.5456 BFGS: 329 13:55:18 -606.008672 5.6419 BFGS: 330 13:55:18 -606.228000 5.2393 BFGS: 331 13:55:18 -606.401796 5.3195 BFGS: 332 13:55:18 -606.574933 5.4792 BFGS: 333 13:55:19 -606.725484 5.5534 BFGS: 334 13:55:19 -606.875122 5.6055 BFGS: 335 13:55:19 -607.013233 5.6207 BFGS: 336 13:55:19 -607.152412 5.6096 BFGS: 337 13:55:19 -607.284387 5.5964 BFGS: 338 13:55:20 -607.418947 5.5685 BFGS: 339 13:55:20 -607.551058 5.5662 BFGS: 340 13:55:20 -607.683760 5.5734 BFGS: 341 13:55:20 -607.813565 5.6192 BFGS: 342 13:55:21 -607.940541 5.6952 BFGS: 343 13:55:21 -608.065926 5.8040 BFGS: 344 13:55:21 -608.190136 5.9424 BFGS: 345 13:55:21 -608.313555 6.1362 BFGS: 346 13:55:21 -608.436390 6.3620 BFGS: 347 13:55:22 -608.559356 6.5890 BFGS: 348 13:55:22 -608.683102 6.8093 BFGS: 349 13:55:22 -608.807334 7.0444 BFGS: 350 13:55:22 -608.933654 7.3259 BFGS: 351 13:55:22 -609.063554 7.6188 BFGS: 352 13:55:22 -609.198750 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-732.797998 0.5662 BFGS: 1009 13:57:00 -732.798983 0.5854 BFGS: 1010 13:57:00 -732.799885 0.5440 BFGS: 1011 13:57:00 -732.800507 0.5523 BFGS: 1012 13:57:00 -732.801060 0.5944 BFGS: 1013 13:57:00 -732.801341 0.5815 BFGS: 1014 13:57:00 -732.802145 0.6502 BFGS: 1015 13:57:01 -732.802516 0.6723 BFGS: 1016 13:57:01 -732.802767 0.6629 BFGS: 1017 13:57:01 -732.802961 0.6273 BFGS: 1018 13:57:01 -732.803138 0.6001 BFGS: 1019 13:57:01 -732.803345 0.5820 BFGS: 1020 13:57:01 -732.803579 0.5775 BFGS: 1021 13:57:01 -732.803794 0.5856 BFGS: 1022 13:57:02 -732.803962 0.6075 BFGS: 1023 13:57:02 -732.804104 0.6298 BFGS: 1024 13:57:02 -732.804255 0.6381 BFGS: 1025 13:57:02 -732.804407 0.6473 BFGS: 1026 13:57:02 -732.804577 0.6372 BFGS: 1027 13:57:02 -732.804694 0.6302 BFGS: 1028 13:57:03 -732.804802 0.6162 BFGS: 1029 13:57:03 -732.804910 0.6107 BFGS: 1030 13:57:03 -732.805060 0.6044 BFGS: 1031 13:57:03 -732.805231 0.6029 BFGS: 1032 13:57:04 -732.805416 0.6151 BFGS: 1033 13:57:04 -732.805537 0.6170 BFGS: 1034 13:57:04 -732.805617 0.6247 BFGS: 1035 13:57:04 -732.805674 0.6155 BFGS: 1036 13:57:04 -732.805727 0.6140 BFGS: 1037 13:57:04 -732.805781 0.6032 BFGS: 1038 13:57:04 -732.805825 0.5942 BFGS: 1039 13:57:05 -732.805863 0.5805 BFGS: 1040 13:57:05 -732.805892 0.5664 BFGS: 1041 13:57:05 -732.805917 0.5591 BFGS: 1042 13:57:05 -732.805932 0.5534 BFGS: 1043 13:57:05 -732.805953 0.5504 BFGS: 1044 13:57:05 -732.805964 0.5524 BFGS: 1045 13:57:06 -732.805984 0.5612 BFGS: 1046 13:57:06 -732.806000 0.5692 BFGS: 1047 13:57:06 -732.806017 0.5783 BFGS: 1048 13:57:06 -732.806030 0.5807 BFGS: 1049 13:57:06 -732.806042 0.5785 BFGS: 1050 13:57:06 -732.806052 0.5719 BFGS: 1051 13:57:06 -732.806062 0.5641 BFGS: 1052 13:57:07 -732.806069 0.5578 BFGS: 1053 13:57:07 -732.806074 0.5553 BFGS: 1054 13:57:07 -732.806079 0.5550 BFGS: 1055 13:57:07 -732.806082 0.5565 BFGS: 1056 13:57:07 -732.806086 0.5574 BFGS: 1057 13:57:07 -732.806089 0.5573 BFGS: 1058 13:57:07 -732.806092 0.5551 BFGS: 1059 13:57:07 -732.806094 0.5523 BFGS: 1060 13:57:08 -732.806095 0.5495 BFGS: 1061 13:57:08 -732.806096 0.5478 BFGS: 1062 13:57:08 -732.806096 0.5465 BFGS: 1063 13:57:08 -732.806097 0.5459 BFGS: 1064 13:57:08 -732.806097 0.5456 BFGS: 1065 13:57:08 -732.806098 0.5457 BFGS: 1066 13:57:08 -732.806098 0.5458 BFGS: 1067 13:57:08 -732.806098 0.5459 BFGS: 1068 13:57:09 -732.806098 0.5460 BFGS: 1069 13:57:09 -732.806098 0.5460 BFGS: 1070 13:57:09 -732.806098 0.5460 BFGS: 1071 13:57:09 -732.806098 0.5461 BFGS: 1072 13:57:09 -732.806098 0.5461 BFGS: 1073 13:57:09 -732.806098 0.5461 BFGS: 1074 13:57:09 -732.806098 0.5461 BFGS: 1075 13:57:09 -732.806098 0.5461 BFGS: 1076 13:57:09 -732.806098 0.5461 BFGS: 1077 13:57:10 -732.806098 0.5461 BFGS: 1078 13:57:10 -732.806098 0.5461 BFGS: 1079 13:57:10 -732.806098 0.5461 BFGS: 1080 13:57:10 -732.806098 0.5461 BFGS: 1081 13:57:10 -732.806098 0.5461 BFGS: 1082 13:57:10 -732.806098 0.5461 BFGS: 1083 13:57:10 -732.806098 0.5461 BFGS: 1084 13:57:11 -732.806098 0.5460 BFGS: 1085 13:57:11 -732.806098 0.5460 BFGS: 1086 13:57:11 -732.806098 0.5459 BFGS: 1087 13:57:11 -732.806098 0.5457 BFGS: 1088 13:57:11 -732.806098 0.5455 BFGS: 1089 13:57:11 -732.806098 0.5451 BFGS: 1090 13:57:11 -732.806099 0.5443 BFGS: 1091 13:57:11 -732.806101 0.5431 BFGS: 1092 13:57:11 -732.806106 0.5412 BFGS: 1093 13:57:12 -732.806119 0.5378 BFGS: 1094 13:57:12 -732.806153 0.5328 BFGS: 1095 13:57:12 -732.806242 0.5319 BFGS: 1096 13:57:12 -732.806472 0.5297 BFGS: 1097 13:57:12 -732.807068 0.5275 BFGS: 1098 13:57:12 -732.808571 0.5238 BFGS: 1099 13:57:12 -732.812003 0.6797 BFGS: 1100 13:57:12 -732.819192 0.8176 BFGS: 1101 13:57:12 -732.829203 0.7273 BFGS: 1102 13:57:12 -732.837067 0.3524 BFGS: 1103 13:57:13 -732.839316 0.2579 BFGS: 1104 13:57:13 -732.839564 0.2236 BFGS: 1105 13:57:13 -732.839606 0.2189 BFGS: 1106 13:57:13 -732.839636 0.2207 BFGS: 1107 13:57:13 -732.839645 0.2206 BFGS: 1108 13:57:13 -732.839712 0.2244 BFGS: 1109 13:57:13 -732.839832 0.2270 BFGS: 1110 13:57:13 -732.840176 0.3149 BFGS: 1111 13:57:14 -732.840951 0.4283 BFGS: 1112 13:57:14 -732.842592 0.5315 BFGS: 1113 13:57:14 -732.845059 0.5072 BFGS: 1114 13:57:14 -732.847068 0.2810 BFGS: 1115 13:57:14 -732.847720 0.0637 BFGS: 1116 13:57:14 -732.847794 0.0057 BFGS: 1117 13:57:15 -732.847796 0.0034 BFGS: 1118 13:57:15 -732.847796 0.0023 BFGS: 1119 13:57:15 -732.847796 0.0023 BFGS: 1120 13:57:15 -732.847796 0.0023 BFGS: 1121 13:57:15 -732.847796 0.0024 BFGS: 1122 13:57:15 -732.847796 0.0026 BFGS: 1123 13:57:16 -732.847796 0.0026 BFGS: 1124 13:57:16 -732.847796 0.0027 BFGS: 1125 13:57:16 -732.847796 0.0027 BFGS: 1126 13:57:16 -732.847796 0.0028 BFGS: 1127 13:57:16 -732.847796 0.0030 BFGS: 1128 13:57:17 -732.847796 0.0031 BFGS: 1129 13:57:17 -732.847796 0.0034 BFGS: 1130 13:57:17 -732.847796 0.0036 BFGS: 1131 13:57:17 -732.847797 0.0035 BFGS: 1132 13:57:17 -732.847797 0.0028 BFGS: 1133 13:57:17 -732.847797 0.0015 BFGS: 1134 13:57:17 -732.847797 0.0004 BFGS: 1135 13:57:17 -732.847797 0.0000 BFGS: 1136 13:57:17 -732.847797 0.0000 BFGS: 1137 13:57:18 -732.847797 0.0000 BFGS: 1138 13:57:18 -732.847797 0.0000 BFGS: 1139 13:57:18 -732.847797 0.0000 BFGS: 1140 13:57:18 -732.847797 0.0000 BFGS: 1141 13:57:18 -732.847797 0.0000 BFGS: 1142 13:57:19 -732.847797 0.0000 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