element(s): ['O', 'Ti'] AFLOW prototype label: A11B6_mC68_12_11i_6i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'z16', 'x17', 'z17'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2415', '0.37696626', '2.274491', '113.7336', '0.075664135', '0.96858081', '0.34532764', '0.12387618', '0.50480131', '0.29806326', '0.49177878', '0.44522583', '0.80298895', '0.48216759', '0.77351832', '0.61699666', '0.07417085', '0.65196614', '0.78639859', '0.72631965', '0.88954321', '0.85570463', '0.10254777', '0.78603577', '0.32384031', '0.93421848', '0.10194622', '0.88606025', '0.94467547', '0.70163366', '0.6164131', '0.64612053', '0.6652839', '0.52451857', '0.30457756', '0.20494614', '0.13131574', '0.059847637'] 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 = [[0.07566413 0. 0.96858081] [0.34532764 0. 0.12387618] [0.50480131 0. 0.29806326] [0.49177878 0. 0.44522583] [0.80298895 0. 0.48216759] [0.77351832 0. 0.61699666] [0.07417085 0. 0.65196614] [0.78639859 0. 0.72631965] [0.88954321 0. 0.85570463] [0.10254777 0. 0.78603577] [0.32384031 0. 0.93421848] [0.10194622 0. 0.88606025] [0.94467547 0. 0.70163366] [0.6164131 0. 0.64612053] [0.6652839 0. 0.52451857] [0.30457756 0. 0.20494614] [0.13131574 0. 0.05984764]] spacegroup = 12 cell = [[10.2415, 0, 0], [0, 3.8607, 0], [-9.3755586351935, 0, 21.324133134035]] ========================================= Step Time Energy fmax BFGS: 0 12:40:33 -243.693440 3.0275 BFGS: 1 12:40:34 -246.651270 3.0190 BFGS: 2 12:40:34 -249.327640 2.9971 BFGS: 3 12:40:34 -251.562730 3.0120 BFGS: 4 12:40:34 -253.471282 3.0379 BFGS: 5 12:40:34 -255.101165 3.0530 BFGS: 6 12:40:34 -256.520278 3.0492 BFGS: 7 12:40:34 -257.757670 3.0699 BFGS: 8 12:40:35 -258.869065 3.0919 BFGS: 9 12:40:35 -259.885458 3.1071 BFGS: 10 12:40:35 -260.828024 3.1187 BFGS: 11 12:40:35 -261.709641 3.1344 BFGS: 12 12:40:35 -262.526967 3.1489 BFGS: 13 12:40:35 -263.279098 3.1587 BFGS: 14 12:40:35 -263.965050 3.1689 BFGS: 15 12:40:35 -264.590277 3.1747 BFGS: 16 12:40:35 -265.164524 3.1877 BFGS: 17 12:40:35 -265.703544 3.2131 BFGS: 18 12:40:36 -266.213654 3.2418 BFGS: 19 12:40:36 -266.699206 3.2751 BFGS: 20 12:40:36 -267.164988 3.3080 BFGS: 21 12:40:36 -267.616390 3.3366 BFGS: 22 12:40:36 -268.056997 3.3609 BFGS: 23 12:40:36 -268.489396 3.3807 BFGS: 24 12:40:36 -268.916538 3.3958 BFGS: 25 12:40:36 -269.341648 3.4077 BFGS: 26 12:40:36 -269.765377 3.4165 BFGS: 27 12:40:36 -270.186902 3.4228 BFGS: 28 12:40:37 -270.605401 3.4273 BFGS: 29 12:40:37 -271.021101 3.4351 BFGS: 30 12:40:37 -271.434439 3.4416 BFGS: 31 12:40:37 -271.843896 3.4467 BFGS: 32 12:40:37 -272.247644 3.4503 BFGS: 33 12:40:37 -272.644769 3.4522 BFGS: 34 12:40:37 -273.034046 3.4517 BFGS: 35 12:40:38 -273.417104 3.4495 BFGS: 36 12:40:38 -273.794901 3.4451 BFGS: 37 12:40:38 -274.169582 3.4383 BFGS: 38 12:40:38 -274.543639 3.4293 BFGS: 39 12:40:38 -274.917704 3.4213 BFGS: 40 12:40:38 -275.292087 3.4118 BFGS: 41 12:40:38 -275.666353 3.4000 BFGS: 42 12:40:38 -276.040086 3.3855 BFGS: 43 12:40:38 -276.412181 3.3678 BFGS: 44 12:40:38 -276.782370 3.3495 BFGS: 45 12:40:38 -277.151890 3.3293 BFGS: 46 12:40:38 -277.520660 3.3050 BFGS: 47 12:40:38 -277.888391 3.2777 BFGS: 48 12:40:39 -278.255122 3.2486 BFGS: 49 12:40:39 -278.621268 3.2180 BFGS: 50 12:40:39 -278.983083 3.1626 BFGS: 51 12:40:39 -279.336905 3.1086 BFGS: 52 12:40:39 -279.687448 3.0582 BFGS: 53 12:40:39 -280.036976 3.0090 BFGS: 54 12:40:39 -280.386125 2.9588 BFGS: 55 12:40:39 -280.735085 2.9074 BFGS: 56 12:40:40 -281.083919 2.8554 BFGS: 57 12:40:40 -281.433618 2.8055 BFGS: 58 12:40:40 -281.784008 2.7517 BFGS: 59 12:40:40 -282.133900 2.6976 BFGS: 60 12:40:40 -282.483149 2.6428 BFGS: 61 12:40:40 -282.831870 2.5888 BFGS: 62 12:40:40 -283.180677 2.5358 BFGS: 63 12:40:40 -283.529029 2.4864 BFGS: 64 12:40:40 -283.875962 2.4355 BFGS: 65 12:40:40 -284.221650 2.3833 BFGS: 66 12:40:40 -284.566022 2.3296 BFGS: 67 12:40:40 -284.908418 2.2739 BFGS: 68 12:40:40 -285.247698 2.2183 BFGS: 69 12:40:40 -285.583351 2.1616 BFGS: 70 12:40:41 -285.913738 2.1032 BFGS: 71 12:40:41 -286.238562 2.0450 BFGS: 72 12:40:41 -286.558474 2.0461 BFGS: 73 12:40:41 -286.874270 2.0696 BFGS: 74 12:40:41 -287.186311 2.0895 BFGS: 75 12:40:41 -287.494672 2.1058 BFGS: 76 12:40:41 -287.799803 2.1185 BFGS: 77 12:40:41 -288.102049 2.1278 BFGS: 78 12:40:41 -288.402807 2.1339 BFGS: 79 12:40:41 -288.702995 2.1366 BFGS: 80 12:40:41 -289.002803 2.1360 BFGS: 81 12:40:41 -289.302515 2.1319 BFGS: 82 12:40:42 -289.602248 2.1240 BFGS: 83 12:40:42 -289.902078 2.1129 BFGS: 84 12:40:42 -290.201678 2.0987 BFGS: 85 12:40:42 -290.501142 2.0825 BFGS: 86 12:40:42 -290.800553 2.0646 BFGS: 87 12:40:42 -291.099999 2.0454 BFGS: 88 12:40:42 -291.399518 2.0285 BFGS: 89 12:40:42 -291.699879 2.0117 BFGS: 90 12:40:42 -292.008678 1.9917 BFGS: 91 12:40:42 -292.333966 1.9716 BFGS: 92 12:40:42 -292.681469 1.9539 BFGS: 93 12:40:43 -293.055390 1.9388 BFGS: 94 12:40:43 -293.461195 1.9216 BFGS: 95 12:40:43 -293.901361 1.9029 BFGS: 96 12:40:43 -294.379602 1.8829 BFGS: 97 12:40:43 -294.901293 1.8644 BFGS: 98 12:40:43 -295.476004 1.8483 BFGS: 99 12:40:43 -296.117467 1.9397 BFGS: 100 12:40:43 -296.875061 2.2482 BFGS: 101 12:40:43 -297.810195 2.5987 BFGS: 102 12:40:43 -298.946357 2.7976 BFGS: 103 12:40:43 -300.118823 2.8886 BFGS: 104 12:40:44 -301.264262 2.8943 BFGS: 105 12:40:44 -302.268409 2.9343 BFGS: 106 12:40:44 -303.116742 2.9589 BFGS: 107 12:40:44 -303.878311 2.9641 BFGS: 108 12:40:44 -304.577688 2.9687 BFGS: 109 12:40:44 -305.237772 2.9708 BFGS: 110 12:40:44 -305.872916 2.9677 BFGS: 111 12:40:44 -306.488422 2.9593 BFGS: 112 12:40:44 -307.090976 2.9452 BFGS: 113 12:40:45 -307.685993 2.9239 BFGS: 114 12:40:45 -308.276655 2.8929 BFGS: 115 12:40:45 -308.865689 2.8491 BFGS: 116 12:40:45 -309.455554 2.7931 BFGS: 117 12:40:45 -310.050563 2.7670 BFGS: 118 12:40:45 -310.648380 2.7371 BFGS: 119 12:40:45 -311.252856 2.6990 BFGS: 120 12:40:45 -311.865771 2.6504 BFGS: 121 12:40:45 -312.489237 2.5986 BFGS: 122 12:40:45 -313.125561 2.5504 BFGS: 123 12:40:45 -313.775629 2.5049 BFGS: 124 12:40:45 -314.439221 2.4438 BFGS: 125 12:40:45 -315.100534 2.3508 BFGS: 126 12:40:45 -315.753399 2.2668 BFGS: 127 12:40:45 -316.383059 2.0535 BFGS: 128 12:40:45 -317.001002 1.9263 BFGS: 129 12:40:45 -317.586954 1.8411 BFGS: 130 12:40:45 -318.152717 1.8022 BFGS: 131 12:40:45 -318.742165 1.8036 BFGS: 132 12:40:45 -319.354690 2.0765 BFGS: 133 12:40:45 -320.012477 2.1960 BFGS: 134 12:40:45 -320.285510 10.9967 BFGS: 135 12:40:45 -321.271930 4.5015 BFGS: 136 12:40:45 -322.060233 5.1166 BFGS: 137 12:40:45 -323.067502 3.6630 BFGS: 138 12:40:45 -324.034757 3.2249 BFGS: 139 12:40:45 -324.988654 2.9122 BFGS: 140 12:40:45 -325.932251 2.5612 BFGS: 141 12:40:46 -326.891230 2.5139 BFGS: 142 12:40:46 -327.885134 2.8476 BFGS: 143 12:40:46 -328.873446 3.1225 BFGS: 144 12:40:46 -329.803081 3.2577 BFGS: 145 12:40:46 -330.675202 3.2951 BFGS: 146 12:40:46 -331.558332 3.3270 BFGS: 147 12:40:46 -332.406185 3.5303 BFGS: 148 12:40:46 -333.810906 3.7455 BFGS: 149 12:40:46 -335.198719 3.6276 BFGS: 150 12:40:46 -336.803840 4.0039 BFGS: 151 12:40:46 -339.091291 3.9164 BFGS: 152 12:40:46 -342.036016 5.2358 BFGS: 153 12:40:46 -344.868179 4.3776 BFGS: 154 12:40:46 -347.551733 4.5548 BFGS: 155 12:40:46 -350.254498 4.7932 BFGS: 156 12:40:47 -352.907481 4.7474 BFGS: 157 12:40:47 -355.288682 4.8795 BFGS: 158 12:40:47 -357.263101 6.2548 BFGS: 159 12:40:47 -359.808119 6.4790 BFGS: 160 12:40:47 -362.535037 6.5580 BFGS: 161 12:40:47 -366.018946 6.1043 BFGS: 162 12:40:47 -369.222709 6.2561 BFGS: 163 12:40:47 -372.403322 7.3069 BFGS: 164 12:40:47 -375.344725 6.2645 BFGS: 165 12:40:47 -378.654229 16.3126 BFGS: 166 12:40:47 -381.245829 13.5097 BFGS: 167 12:40:47 -384.104019 14.1351 BFGS: 168 12:40:47 -387.094658 16.8545 BFGS: 169 12:40:48 -390.281924 21.8230 BFGS: 170 12:40:48 -393.534917 19.7507 BFGS: 171 12:40:48 -397.423843 32.2100 BFGS: 172 12:40:48 -401.040773 33.3209 BFGS: 173 12:40:48 -404.496579 41.8501 BFGS: 174 12:40:48 -408.019220 45.3388 BFGS: 175 12:40:49 -410.383158 77.6033 BFGS: 176 12:40:49 -411.516763 19.4565 BFGS: 177 12:40:49 -414.074082 16.2075 BFGS: 178 12:40:49 -417.181047 8.4620 BFGS: 179 12:40:49 -419.920132 11.6632 BFGS: 180 12:40:49 -422.819296 15.9722 BFGS: 181 12:40:49 -425.515635 18.1440 BFGS: 182 12:40:49 -429.119935 18.8849 BFGS: 183 12:40:49 -432.788378 19.8904 BFGS: 184 12:40:49 -437.034294 24.9230 BFGS: 185 12:40:49 -440.708926 25.7922 BFGS: 186 12:40:50 -444.229652 26.0898 BFGS: 187 12:40:50 -448.015678 26.1107 BFGS: 188 12:40:50 -452.773444 26.8998 BFGS: 189 12:40:50 -459.595996 29.4371 BFGS: 190 12:40:50 -466.027055 25.2331 BFGS: 191 12:40:50 -471.587258 22.5245 BFGS: 192 12:40:50 -476.802246 20.9111 BFGS: 193 12:40:50 -480.913794 17.7766 BFGS: 194 12:40:50 -485.033477 24.4257 BFGS: 195 12:40:50 -488.825113 54.0171 BFGS: 196 12:40:50 -488.015970 125.9315 BFGS: 197 12:40:50 -492.964006 100.2652 BFGS: 198 12:40:51 -497.251905 104.1606 BFGS: 199 12:40:51 -501.801452 38.3663 BFGS: 200 12:40:51 -505.663169 35.9860 BFGS: 201 12:40:51 -509.467450 35.1595 BFGS: 202 12:40:51 -513.048049 35.1683 BFGS: 203 12:40:51 -516.460063 35.7752 BFGS: 204 12:40:51 -519.668312 37.6994 BFGS: 205 12:40:51 -522.714020 41.4730 BFGS: 206 12:40:51 -525.621051 45.6716 BFGS: 207 12:40:51 -528.406367 50.3918 BFGS: 208 12:40:51 -531.101595 56.9647 BFGS: 209 12:40:51 -533.612404 65.7779 BFGS: 210 12:40:51 -536.004376 78.9835 BFGS: 211 12:40:51 -538.487562 84.3991 BFGS: 212 12:40:51 -541.077237 104.9143 BFGS: 213 12:40:51 -543.804461 38.4448 BFGS: 214 12:40:51 -546.257687 196.6622 BFGS: 215 12:40:51 -546.684536 2914.9494 BFGS: 216 12:40:51 -551.299676 786.6657 BFGS: 217 12:40:51 -551.255330 447.6446 BFGS: 218 12:40:51 -552.279730 443.6320 BFGS: 219 12:40:51 -557.020656 410.9302 BFGS: 220 12:40:51 -559.405999 549.0598 BFGS: 221 12:40:51 -564.386008 522.3320 BFGS: 222 12:40:51 -561.488536 399.0422 BFGS: 223 12:40:52 -563.421840 420.1552 BFGS: 224 12:40:52 -568.179165 1351.0497 BFGS: 225 12:40:52 -562.600914 352.9851 BFGS: 226 12:40:52 -564.357434 160.8705 BFGS: 227 12:40:52 -565.381993 141.6775 BFGS: 228 12:40:52 -560.486660 376.4601 BFGS: 229 12:40:52 -568.419108 267.1730 BFGS: 230 12:40:52 -570.277544 265.6078 BFGS: 231 12:40:52 -572.052115 281.4787 BFGS: 232 12:40:52 -573.746544 370.4599 BFGS: 233 12:40:52 -575.705453 1180.4161 BFGS: 234 12:40:52 -574.532942 1842.6079 BFGS: 235 12:40:52 -578.538303 2384.6602 BFGS: 236 12:40:52 -578.669359 2974.1305 BFGS: 237 12:40:52 -574.616051 2611.4745 BFGS: 238 12:40:52 -571.415730 995.2476 BFGS: 239 12:40:52 -579.175380 3515.9560 BFGS: 240 12:40:52 -569.008120 619.3724 BFGS: 241 12:40:52 -568.875517 1239.6816 BFGS: 242 12:40:52 -566.863492 1138.1543 BFGS: 243 12:40:52 -572.431795 875.0172 BFGS: 244 12:40:52 -572.238731 144.8817 BFGS: 245 12:40:52 -574.937713 223.4092 BFGS: 246 12:40:52 -573.004125 937.0191 BFGS: 247 12:40:52 -575.688485 986.4658 BFGS: 248 12:40:52 -578.232208 1039.1860 BFGS: 249 12:40:53 -580.900935 1101.8170 BFGS: 250 12:40:53 -582.514293 364.1413 BFGS: 251 12:40:53 -584.043226 712.9643 BFGS: 252 12:40:53 -585.313455 867.4198 BFGS: 253 12:40:53 -586.473261 934.1915 BFGS: 254 12:40:53 -587.600804 966.8285 BFGS: 255 12:40:53 -588.718600 984.2065 BFGS: 256 12:40:53 -589.828951 992.5099 BFGS: 257 12:40:53 -590.927970 995.1688 BFGS: 258 12:40:53 -592.013862 994.2343 BFGS: 259 12:40:53 -593.082748 990.8785 BFGS: 260 12:40:53 -594.131784 986.0617 BFGS: 261 12:40:53 -595.160691 980.6074 BFGS: 262 12:40:53 -596.179708 975.6810 BFGS: 263 12:40:53 -597.187610 971.5312 BFGS: 264 12:40:53 -598.185028 968.4529 BFGS: 265 12:40:53 -599.171860 966.4930 BFGS: 266 12:40:53 -600.148252 965.5904 BFGS: 267 12:40:53 -601.114765 965.7496 BFGS: 268 12:40:53 -602.071608 966.8357 BFGS: 269 12:40:53 -603.018834 968.7835 BFGS: 270 12:40:53 -603.955537 971.4066 BFGS: 271 12:40:53 -604.880516 974.4923 BFGS: 272 12:40:53 -605.792085 977.6339 BFGS: 273 12:40:53 -606.688122 980.3786 BFGS: 274 12:40:53 -607.567109 982.2735 BFGS: 275 12:40:53 -608.428691 982.9272 BFGS: 276 12:40:53 -609.274089 982.1075 BFGS: 277 12:40:54 -610.105837 979.7933 BFGS: 278 12:40:54 -610.927869 976.1529 BFGS: 279 12:40:54 -611.743654 971.4491 BFGS: 280 12:40:54 -612.555963 965.9001 BFGS: 281 12:40:54 -613.366790 959.5910 BFGS: 282 12:40:54 -614.177611 952.4371 BFGS: 283 12:40:54 -614.990421 944.2342 BFGS: 284 12:40:54 -615.807666 934.6070 BFGS: 285 12:40:54 -616.629545 923.2586 BFGS: 286 12:40:54 -617.456885 910.0012 BFGS: 287 12:40:54 -618.290439 894.8186 BFGS: 288 12:40:54 -619.130885 877.9045 BFGS: 289 12:40:54 -619.978290 860.0779 BFGS: 290 12:40:54 -620.828273 841.6064 BFGS: 291 12:40:54 -621.695094 821.4832 BFGS: 292 12:40:54 -622.586058 799.3341 BFGS: 293 12:40:54 -623.501812 775.3958 BFGS: 294 12:40:54 -624.419558 752.4096 BFGS: 295 12:40:54 -625.344328 730.2054 BFGS: 296 12:40:54 -626.272686 706.7559 BFGS: 297 12:40:54 -627.200587 680.1116 BFGS: 298 12:40:54 -628.124048 648.7783 BFGS: 299 12:40:54 -629.038954 611.4912 BFGS: 300 12:40:54 -629.940587 566.7669 BFGS: 301 12:40:54 -630.824036 512.6230 BFGS: 302 12:40:54 -631.703643 447.6902 BFGS: 303 12:40:55 -632.641594 376.2460 BFGS: 304 12:40:55 -633.572271 300.0376 BFGS: 305 12:40:55 -634.524704 225.9072 BFGS: 306 12:40:55 -635.469153 154.0467 BFGS: 307 12:40:55 -636.415873 91.2139 BFGS: 308 12:40:55 -637.350593 45.9569 BFGS: 309 12:40:55 -638.275684 57.9023 BFGS: 310 12:40:55 -639.184818 110.5412 BFGS: 311 12:40:55 -640.079454 157.6976 BFGS: 312 12:40:55 -640.956587 199.7731 BFGS: 313 12:40:55 -641.815916 236.7100 BFGS: 314 12:40:55 -642.656463 268.7858 BFGS: 315 12:40:55 -643.480355 295.9183 BFGS: 316 12:40:55 -644.291853 317.9324 BFGS: 317 12:40:55 -645.096291 335.3857 BFGS: 318 12:40:55 -645.893669 349.2619 BFGS: 319 12:40:55 -646.685794 359.9032 BFGS: 320 12:40:55 -647.479723 366.9685 BFGS: 321 12:40:55 -648.276230 371.5833 BFGS: 322 12:40:55 -649.080540 374.0237 BFGS: 323 12:40:55 -649.892365 374.5131 BFGS: 324 12:40:55 -650.710193 373.7392 BFGS: 325 12:40:55 -651.533044 371.9807 BFGS: 326 12:40:55 -652.360249 369.2632 BFGS: 327 12:40:55 -653.189930 365.8056 BFGS: 328 12:40:55 -654.020125 361.7848 BFGS: 329 12:40:55 -654.847972 357.0689 BFGS: 330 12:40:55 -655.678123 349.9583 BFGS: 331 12:40:56 -656.514394 340.2835 BFGS: 332 12:40:56 -657.347311 331.3585 BFGS: 333 12:40:56 -658.175323 323.2451 BFGS: 334 12:40:56 -658.998798 315.9571 BFGS: 335 12:40:56 -659.817420 309.6359 BFGS: 336 12:40:56 -660.631675 304.4913 BFGS: 337 12:40:56 -661.443626 300.5604 BFGS: 338 12:40:56 -662.252609 297.5050 BFGS: 339 12:40:56 -663.060018 295.5677 BFGS: 340 12:40:56 -663.868535 294.3905 BFGS: 341 12:40:56 -664.674463 294.3648 BFGS: 342 12:40:56 -665.473624 295.4856 BFGS: 343 12:40:56 -666.260798 297.6206 BFGS: 344 12:40:56 -667.031753 300.3995 BFGS: 345 12:40:56 -667.784773 303.2316 BFGS: 346 12:40:56 -668.519588 305.3700 BFGS: 347 12:40:56 -669.238716 305.9485 BFGS: 348 12:40:56 -669.950045 303.5722 BFGS: 349 12:40:56 -670.658399 298.0159 BFGS: 350 12:40:56 -671.363421 290.4611 BFGS: 351 12:40:56 -672.064664 281.7040 BFGS: 352 12:40:56 -672.761503 272.3443 BFGS: 353 12:40:56 -673.453372 262.8008 BFGS: 354 12:40:56 -674.139889 253.3465 BFGS: 355 12:40:56 -674.820841 244.1554 BFGS: 356 12:40:56 -675.496248 235.3141 BFGS: 357 12:40:56 -676.166769 226.9470 BFGS: 358 12:40:56 -676.831523 219.4474 BFGS: 359 12:40:57 -677.489895 212.4811 BFGS: 360 12:40:57 -678.140619 206.2984 BFGS: 361 12:40:57 -678.786872 200.3109 BFGS: 362 12:40:57 -679.431084 194.2574 BFGS: 363 12:40:57 -680.074345 188.0849 BFGS: 364 12:40:57 -680.716689 181.9165 BFGS: 365 12:40:57 -681.359297 175.6791 BFGS: 366 12:40:57 -682.002571 169.5048 BFGS: 367 12:40:57 -682.646977 163.4249 BFGS: 368 12:40:57 -683.292770 157.5308 BFGS: 369 12:40:57 -683.940832 151.7259 BFGS: 370 12:40:57 -684.591623 146.0741 BFGS: 371 12:40:57 -685.245060 140.6914 BFGS: 372 12:40:57 -685.900687 135.6626 BFGS: 373 12:40:57 -686.557248 131.2184 BFGS: 374 12:40:57 -687.213894 127.3929 BFGS: 375 12:40:57 -687.869398 124.3285 BFGS: 376 12:40:57 -688.522771 121.9817 BFGS: 377 12:40:57 -689.171900 120.4523 BFGS: 378 12:40:57 -689.816255 119.5422 BFGS: 379 12:40:57 -690.455671 119.2519 BFGS: 380 12:40:57 -691.090055 119.2891 BFGS: 381 12:40:57 -691.718244 119.7283 BFGS: 382 12:40:57 -692.341212 120.0300 BFGS: 383 12:40:57 -692.954419 120.9718 BFGS: 384 12:40:57 -693.567586 119.5348 BFGS: 385 12:40:57 -694.152506 123.9620 BFGS: 386 12:40:57 -694.767054 117.3055 BFGS: 387 12:40:57 -695.346412 118.0038 BFGS: 388 12:40:57 -695.938078 115.5201 BFGS: 389 12:40:57 -696.519636 113.0207 BFGS: 390 12:40:57 -697.113480 110.1224 BFGS: 391 12:40:57 -697.684305 107.2693 BFGS: 392 12:40:57 -698.274344 103.0661 BFGS: 393 12:40:58 -698.848890 101.3917 BFGS: 394 12:40:58 -699.421603 96.7898 BFGS: 395 12:40:58 -699.961627 908.0912 BFGS: 396 12:40:58 -700.505371 227.8886 BFGS: 397 12:40:58 -701.024175 97.6507 BFGS: 398 12:40:58 -701.534016 71.1802 BFGS: 399 12:40:58 -702.044612 67.5224 BFGS: 400 12:40:58 -702.542229 62.9617 BFGS: 401 12:40:58 -703.045631 62.6173 BFGS: 402 12:40:58 -703.542481 62.3081 BFGS: 403 12:40:58 -704.041837 61.9478 BFGS: 404 12:40:58 -704.537120 61.5765 BFGS: 405 12:40:58 -705.029452 61.1803 BFGS: 406 12:40:58 -705.516495 60.7823 BFGS: 407 12:40:58 -705.998901 60.3742 BFGS: 408 12:40:58 -706.474891 59.9680 BFGS: 409 12:40:58 -706.945869 59.5533 BFGS: 410 12:40:58 -707.410820 59.1501 BFGS: 411 12:40:58 -707.871903 58.7199 BFGS: 412 12:40:58 -708.326215 58.2907 BFGS: 413 12:40:58 -708.780903 57.8136 BFGS: 414 12:40:58 -709.225111 57.3610 BFGS: 415 12:40:58 -709.672253 56.8395 BFGS: 416 12:40:58 -710.112308 56.3168 BFGS: 417 12:40:58 -710.555083 55.7445 BFGS: 418 12:40:58 -710.999689 55.1399 BFGS: 419 12:40:58 -711.449063 54.4806 BFGS: 420 12:40:58 -711.900452 53.7853 BFGS: 421 12:40:58 -712.353289 53.0388 BFGS: 422 12:40:58 -712.799034 52.2862 BFGS: 423 12:40:58 -713.241784 51.5013 BFGS: 424 12:40:58 -713.670852 50.7351 BFGS: 425 12:40:58 -714.095501 50.0654 BFGS: 426 12:40:58 -714.503813 51.2543 BFGS: 427 12:40:58 -714.905424 53.0563 BFGS: 428 12:40:58 -715.293216 54.3521 BFGS: 429 12:40:58 -715.674305 55.8436 BFGS: 430 12:40:58 -716.043552 56.7878 BFGS: 431 12:40:59 -716.407948 57.8788 BFGS: 432 12:40:59 -716.760479 58.2821 BFGS: 433 12:40:59 -717.109992 58.9215 BFGS: 434 12:40:59 -717.447399 59.0263 BFGS: 435 12:40:59 -717.782125 59.2682 BFGS: 436 12:40:59 -718.107810 59.2517 BFGS: 437 12:40:59 -718.431161 59.2855 BFGS: 438 12:40:59 -718.747157 59.2211 BFGS: 439 12:40:59 -719.059600 59.3670 BFGS: 440 12:40:59 -719.362447 59.6003 BFGS: 441 12:40:59 -719.663446 61.4165 BFGS: 442 12:40:59 -719.956321 60.7531 BFGS: 443 12:40:59 -720.254170 115.9344 BFGS: 444 12:40:59 -720.546723 120.3649 BFGS: 445 12:40:59 -720.841721 174.1758 BFGS: 446 12:40:59 -721.133808 272.2143 BFGS: 447 12:40:59 -721.420523 708.0288 BFGS: 448 12:40:59 -721.700922 1016.4861 BFGS: 449 12:40:59 -721.982529 854.1655 BFGS: 450 12:40:59 -722.265084 451.0311 BFGS: 451 12:40:59 -722.581814 247.9163 BFGS: 452 12:40:59 -722.892754 8881.5019 Minimization stalled after 453 steps. Maximum force component: 9031.404285706887 eV/Angstrom Maximum stress component: 0.2904165444851279 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', '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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[8.48916692e-01 0.00000000e+00 8.84785885e-01] [1.51083308e-01 0.00000000e+00 1.15214115e-01] [3.48916692e-01 5.00000000e-01 8.84785885e-01] [6.51083308e-01 5.00000000e-01 1.15214115e-01] [1.35411513e-01 0.00000000e+00 1.13701771e-01] [8.64588487e-01 0.00000000e+00 8.86298229e-01] [6.35411513e-01 5.00000000e-01 1.13701771e-01] [3.64588487e-01 5.00000000e-01 8.86298229e-01] [6.82577604e-01 3.23379482e-27 3.01168823e-01] [3.17422396e-01 0.00000000e+00 6.98831177e-01] [1.82577604e-01 5.00000000e-01 3.01168823e-01] [8.17422396e-01 5.00000000e-01 6.98831177e-01] [2.40109278e-01 0.00000000e+00 3.37977887e-01] [7.59890722e-01 0.00000000e+00 6.62022113e-01] [7.40109278e-01 5.00000000e-01 3.37977887e-01] [2.59890722e-01 5.00000000e-01 6.62022113e-01] [9.31197454e-01 9.12797423e-33 4.98330800e-01] [6.88025457e-02 3.49905679e-32 5.01669200e-01] [4.31197454e-01 5.00000000e-01 4.98330800e-01] [5.68802546e-01 5.00000000e-01 5.01669200e-01] [7.58293748e-01 0.00000000e+00 6.60250433e-01] [2.41706252e-01 1.52132904e-33 3.39749567e-01] [2.58293748e-01 5.00000000e-01 6.60250433e-01] [7.41706252e-01 5.00000000e-01 3.39749567e-01] [7.60756397e-01 8.51944262e-32 6.62876228e-01] [2.39243603e-01 0.00000000e+00 3.37123772e-01] [2.60756397e-01 5.00000000e-01 6.62876228e-01] [7.39243603e-01 5.00000000e-01 3.37123772e-01] [7.60757655e-01 2.43412646e-32 6.62876429e-01] [2.39242345e-01 4.56398712e-33 3.37123571e-01] [2.60757655e-01 5.00000000e-01 6.62876429e-01] [7.39242345e-01 5.00000000e-01 3.37123571e-01] [8.64483709e-01 0.00000000e+00 8.86197427e-01] [1.35516291e-01 0.00000000e+00 1.13802573e-01] [3.64483709e-01 5.00000000e-01 8.86197427e-01] [6.35516291e-01 5.00000000e-01 1.13802573e-01] [3.29173811e-01 1.52132904e-32 8.52711762e-01] [6.70826189e-01 0.00000000e+00 1.47288238e-01] [8.29173811e-01 5.00000000e-01 8.52711762e-01] [1.70826189e-01 5.00000000e-01 1.47288238e-01] [8.58869913e-01 3.04265808e-33 8.86519660e-01] [1.41130087e-01 0.00000000e+00 1.13480340e-01] [3.58869913e-01 5.00000000e-01 8.86519660e-01] [6.41130087e-01 5.00000000e-01 1.13480340e-01] [1.68163055e-01 0.00000000e+00 8.85036791e-01] [8.31836945e-01 0.00000000e+00 1.14963209e-01] [6.68163055e-01 5.00000000e-01 8.85036791e-01] [3.31836945e-01 5.00000000e-01 1.14963209e-01] [9.99175135e-01 0.00000000e+00 7.83299424e-01] [8.24865390e-04 7.60664519e-33 2.16700576e-01] [4.99175135e-01 5.00000000e-01 7.83299424e-01] [5.00824865e-01 5.00000000e-01 2.16700576e-01] [4.42055984e-01 3.34692389e-32 6.57504470e-01] [5.57944016e-01 1.52132904e-33 3.42495530e-01] [9.42055984e-01 5.00000000e-01 6.57504470e-01] [5.79440163e-02 5.00000000e-01 3.42495530e-01] [6.86132537e-01 0.00000000e+00 5.41297939e-01] [3.13867463e-01 5.93318325e-32 4.58702061e-01] [1.86132537e-01 5.00000000e-01 5.41297939e-01] [8.13867463e-01 5.00000000e-01 4.58702061e-01] [2.51441521e-01 0.00000000e+00 2.30805447e-01] [7.48558479e-01 0.00000000e+00 7.69194553e-01] [7.51441521e-01 5.00000000e-01 2.30805447e-01] [2.48558479e-01 5.00000000e-01 7.69194553e-01] [1.12335272e-01 0.00000000e+00 9.98093244e-01] [8.87664728e-01 2.43412646e-32 1.90675566e-03] [6.12335272e-01 5.00000000e-01 9.98093244e-01] [3.87664728e-01 5.00000000e-01 1.90675566e-03]] cellpar = Cell([[7.973245131476408, -2.904327071749687e-17, -0.18518940220748598], [-2.6662540061986777e-17, 4.051047251797535, 2.0239994049009386e-17], [-8.166581827428976, 1.2529249249331914e-16, 20.23053111720367]]) forces = [[ 8.57589388e+00 6.79089380e-17 2.05972865e+01] [-8.57589388e+00 -6.79089380e-17 -2.05972865e+01] [ 8.57589388e+00 6.79089380e-17 2.05972865e+01] [-8.57589388e+00 -6.79089380e-17 -2.05972865e+01] [ 7.31794625e+01 -2.60583310e-16 -4.45465216e-01] [-7.31794625e+01 2.60583310e-16 4.45465216e-01] [ 7.31794625e+01 -2.60583310e-16 -4.45465216e-01] [-7.31794625e+01 2.60583310e-16 4.45465216e-01] [ 1.54063848e-01 1.12703951e-17 2.47813320e+00] [-1.54063848e-01 -1.12703951e-17 -2.47813320e+00] [ 1.54063848e-01 1.12703951e-17 2.47813320e+00] [-1.54063848e-01 -1.12703951e-17 -2.47813320e+00] [-2.76473238e+01 7.62553718e-17 -4.48684455e+00] [ 2.76473238e+01 -7.62553718e-17 4.48684455e+00] [-2.76473238e+01 7.62553718e-17 -4.48684455e+00] [ 2.76473238e+01 -7.62553718e-17 4.48684455e+00] [ 4.54319364e+00 -2.38750901e-17 -1.64219246e+00] [-4.54319364e+00 2.38750901e-17 1.64219246e+00] [ 4.54319364e+00 -2.38750901e-17 -1.64219246e+00] [-4.54319364e+00 2.38750901e-17 1.64219246e+00] [-2.62196770e+01 1.49039160e-16 1.18374049e+01] [ 2.62196770e+01 -1.49039160e-16 -1.18374049e+01] [-2.62196770e+01 1.49039160e-16 1.18374049e+01] [ 2.62196770e+01 -1.49039160e-16 -1.18374049e+01] [-2.60768995e+03 5.22087613e-14 9.01912327e+03] [ 2.60768995e+03 -5.22087613e-14 -9.01912327e+03] [-2.60768995e+03 5.22087613e-14 9.01912327e+03] [ 2.60768995e+03 -5.22087613e-14 -9.01912327e+03] [ 2.61214979e+03 -5.22830627e-14 -9.03140429e+03] [-2.61214979e+03 5.22830627e-14 9.03140429e+03] [ 2.61214979e+03 -5.22830627e-14 -9.03140429e+03] [-2.61214979e+03 5.22830627e-14 9.03140429e+03] [ 6.46256276e+01 -2.03762351e-16 5.13606783e+00] [-6.46256276e+01 2.03762351e-16 -5.13606783e+00] [ 6.46256276e+01 -2.03762351e-16 5.13606783e+00] [-6.46256276e+01 2.03762351e-16 -5.13606783e+00] [-1.32579345e+00 3.44832134e-18 -2.58876037e-01] [ 1.32579345e+00 -3.44832134e-18 2.58876037e-01] [-1.32579345e+00 3.44832134e-18 -2.58876037e-01] [ 1.32579345e+00 -3.44832134e-18 2.58876037e-01] [ 1.03414218e+01 -1.43623639e-16 -2.24643840e+01] [-1.03414218e+01 1.43623639e-16 2.24643840e+01] [ 1.03414218e+01 -1.43623639e-16 -2.24643840e+01] [-1.03414218e+01 1.43623639e-16 2.24643840e+01] [ 3.75039070e+00 1.49556443e-18 3.09205714e+00] [-3.75039070e+00 -1.49556443e-18 -3.09205714e+00] [ 3.75039070e+00 1.49556443e-18 3.09205714e+00] [-3.75039070e+00 -1.49556443e-18 -3.09205714e+00] [-7.77456612e+00 9.76838822e-18 -3.71059120e+00] [ 7.77456612e+00 -9.76838822e-18 3.71059120e+00] [-7.77456612e+00 9.76838822e-18 -3.71059120e+00] [ 7.77456612e+00 -9.76838822e-18 3.71059120e+00] [-1.06084240e-01 2.37129124e-17 4.89526686e+00] [ 1.06084240e-01 -2.37129124e-17 -4.89526686e+00] [-1.06084240e-01 2.37129124e-17 4.89526686e+00] [ 1.06084240e-01 -2.37129124e-17 -4.89526686e+00] [ 2.94457990e+00 -1.24906899e-17 -4.38561903e-01] [-2.94457990e+00 1.24906899e-17 4.38561903e-01] [ 2.94457990e+00 -1.24906899e-17 -4.38561903e-01] [-2.94457990e+00 1.24906899e-17 4.38561903e-01] [ 1.57260375e+00 -2.14574235e-18 7.14937543e-01] [-1.57260375e+00 2.14574235e-18 -7.14937543e-01] [ 1.57260375e+00 -2.14574235e-18 7.14937543e-01] [-1.57260375e+00 2.14574235e-18 -7.14937543e-01] [ 3.03140158e+00 -2.25621905e-19 2.19839276e+00] [-3.03140158e+00 2.25621905e-19 -2.19839276e+00] [ 3.03140158e+00 -2.25621905e-19 2.19839276e+00] [-3.03140158e+00 2.25621905e-19 -2.19839276e+00]] stress = [-2.90416544e-01 1.05689269e-01 -1.46314835e-01 5.37407758e-19 -2.53982255e-02 -1.91003291e-18] energy per atom = -10.630775796000872 ===============================================