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_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 = [[0.07566413 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 12:17:25 -243.693440 3.027474 BFGS: 1 12:17:26 -246.651270 3.019014 BFGS: 2 12:17:26 -249.327640 2.997062 BFGS: 3 12:17:26 -251.562730 3.012024 BFGS: 4 12:17:26 -253.471282 3.037866 BFGS: 5 12:17:27 -255.101165 3.052977 BFGS: 6 12:17:27 -256.520278 3.049222 BFGS: 7 12:17:27 -257.757670 3.069889 BFGS: 8 12:17:28 -258.869065 3.091933 BFGS: 9 12:17:28 -259.885458 3.107144 BFGS: 10 12:17:29 -260.828024 3.118746 BFGS: 11 12:17:29 -261.709641 3.134422 BFGS: 12 12:17:29 -262.526967 3.148884 BFGS: 13 12:17:30 -263.279098 3.158692 BFGS: 14 12:17:30 -263.965050 3.168919 BFGS: 15 12:17:30 -264.590277 3.174716 BFGS: 16 12:17:31 -265.164524 3.187731 BFGS: 17 12:17:31 -265.703544 3.213094 BFGS: 18 12:17:31 -266.213654 3.241836 BFGS: 19 12:17:32 -266.699206 3.275121 BFGS: 20 12:17:32 -267.164988 3.308048 BFGS: 21 12:17:32 -267.616390 3.336649 BFGS: 22 12:17:33 -268.056997 3.360919 BFGS: 23 12:17:33 -268.489396 3.380748 BFGS: 24 12:17:33 -268.916538 3.395797 BFGS: 25 12:17:34 -269.341648 3.407729 BFGS: 26 12:17:34 -269.765377 3.416519 BFGS: 27 12:17:34 -270.186902 3.422831 BFGS: 28 12:17:35 -270.605401 3.427314 BFGS: 29 12:17:35 -271.021101 3.435066 BFGS: 30 12:17:35 -271.434439 3.441604 BFGS: 31 12:17:36 -271.843896 3.446664 BFGS: 32 12:17:36 -272.247644 3.450257 BFGS: 33 12:17:36 -272.644769 3.452247 BFGS: 34 12:17:37 -273.034046 3.451696 BFGS: 35 12:17:37 -273.417104 3.449454 BFGS: 36 12:17:37 -273.794901 3.445073 BFGS: 37 12:17:38 -274.169582 3.438293 BFGS: 38 12:17:38 -274.543639 3.429287 BFGS: 39 12:17:38 -274.917704 3.421282 BFGS: 40 12:17:39 -275.292087 3.411815 BFGS: 41 12:17:39 -275.666353 3.399951 BFGS: 42 12:17:39 -276.040086 3.385502 BFGS: 43 12:17:39 -276.412181 3.367847 BFGS: 44 12:17:40 -276.782370 3.349545 BFGS: 45 12:17:40 -277.151890 3.329287 BFGS: 46 12:17:40 -277.520660 3.304951 BFGS: 47 12:17:40 -277.888391 3.277671 BFGS: 48 12:17:41 -278.255122 3.248590 BFGS: 49 12:17:41 -278.621268 3.218022 BFGS: 50 12:17:41 -278.983083 3.162647 BFGS: 51 12:17:41 -279.336905 3.108583 BFGS: 52 12:17:41 -279.687448 3.058157 BFGS: 53 12:17:42 -280.036976 3.009002 BFGS: 54 12:17:42 -280.386125 2.958847 BFGS: 55 12:17:42 -280.735085 2.907415 BFGS: 56 12:17:42 -281.083919 2.855424 BFGS: 57 12:17:43 -281.433618 2.805492 BFGS: 58 12:17:43 -281.784008 2.751656 BFGS: 59 12:17:43 -282.133900 2.697579 BFGS: 60 12:17:43 -282.483149 2.642817 BFGS: 61 12:17:44 -282.831870 2.588765 BFGS: 62 12:17:44 -283.180677 2.535818 BFGS: 63 12:17:44 -283.529029 2.486424 BFGS: 64 12:17:44 -283.875962 2.435550 BFGS: 65 12:17:44 -284.221650 2.383302 BFGS: 66 12:17:45 -284.566022 2.329563 BFGS: 67 12:17:45 -284.908418 2.273889 BFGS: 68 12:17:45 -285.247698 2.218269 BFGS: 69 12:17:45 -285.583351 2.161603 BFGS: 70 12:17:46 -285.913738 2.103229 BFGS: 71 12:17:46 -286.238562 2.044988 BFGS: 72 12:17:46 -286.558474 2.046102 BFGS: 73 12:17:46 -286.874270 2.069624 BFGS: 74 12:17:47 -287.186311 2.089516 BFGS: 75 12:17:47 -287.494672 2.105783 BFGS: 76 12:17:47 -287.799803 2.118488 BFGS: 77 12:17:47 -288.102049 2.127795 BFGS: 78 12:17:48 -288.402807 2.133897 BFGS: 79 12:17:48 -288.702995 2.136649 BFGS: 80 12:17:48 -289.002803 2.136014 BFGS: 81 12:17:48 -289.302515 2.131879 BFGS: 82 12:17:49 -289.602248 2.124027 BFGS: 83 12:17:49 -289.902078 2.112890 BFGS: 84 12:17:49 -290.201678 2.098749 BFGS: 85 12:17:49 -290.501142 2.082510 BFGS: 86 12:17:49 -290.800553 2.064642 BFGS: 87 12:17:50 -291.099999 2.045389 BFGS: 88 12:17:50 -291.399518 2.028504 BFGS: 89 12:17:50 -291.699879 2.011740 BFGS: 90 12:17:50 -292.008678 1.991714 BFGS: 91 12:17:51 -292.333966 1.971614 BFGS: 92 12:17:51 -292.681469 1.953909 BFGS: 93 12:17:51 -293.055390 1.938827 BFGS: 94 12:17:51 -293.461195 1.921563 BFGS: 95 12:17:51 -293.901361 1.902936 BFGS: 96 12:17:52 -294.379602 1.882925 BFGS: 97 12:17:52 -294.901293 1.864411 BFGS: 98 12:17:52 -295.476004 1.848344 BFGS: 99 12:17:52 -296.117467 1.939714 BFGS: 100 12:17:53 -296.875061 2.248216 BFGS: 101 12:17:53 -297.810195 2.598716 BFGS: 102 12:17:53 -298.946357 2.797592 BFGS: 103 12:17:53 -300.118823 2.888617 BFGS: 104 12:17:53 -301.264262 2.894286 BFGS: 105 12:17:54 -302.268409 2.934319 BFGS: 106 12:17:54 -303.116742 2.958934 BFGS: 107 12:17:54 -303.878311 2.964118 BFGS: 108 12:17:54 -304.577688 2.968730 BFGS: 109 12:17:54 -305.237772 2.970762 BFGS: 110 12:17:55 -305.872916 2.967682 BFGS: 111 12:17:55 -306.488422 2.959252 BFGS: 112 12:17:55 -307.090976 2.945157 BFGS: 113 12:17:55 -307.685993 2.923914 BFGS: 114 12:17:55 -308.276655 2.892941 BFGS: 115 12:17:56 -308.865689 2.849146 BFGS: 116 12:17:56 -309.455554 2.793136 BFGS: 117 12:17:56 -310.050562 2.766997 BFGS: 118 12:17:56 -310.648380 2.737103 BFGS: 119 12:17:56 -311.252856 2.698960 BFGS: 120 12:17:57 -311.865771 2.650352 BFGS: 121 12:17:57 -312.489237 2.598609 BFGS: 122 12:17:57 -313.125561 2.550428 BFGS: 123 12:17:57 -313.775629 2.504938 BFGS: 124 12:17:57 -314.439221 2.443769 BFGS: 125 12:17:58 -315.100533 2.350775 BFGS: 126 12:17:58 -315.753399 2.266831 BFGS: 127 12:17:58 -316.383059 2.053492 BFGS: 128 12:17:58 -317.001002 1.926252 BFGS: 129 12:17:58 -317.586954 1.841144 BFGS: 130 12:17:59 -318.152717 1.802185 BFGS: 131 12:17:59 -318.742164 1.803569 BFGS: 132 12:17:59 -319.354690 2.076486 BFGS: 133 12:17:59 -320.012477 2.196016 BFGS: 134 12:17:59 -320.285510 10.996713 BFGS: 135 12:18:00 -321.271930 4.501443 BFGS: 136 12:18:00 -322.060250 5.116386 BFGS: 137 12:18:00 -323.067521 3.662849 BFGS: 138 12:18:00 -324.034777 3.224746 BFGS: 139 12:18:01 -324.988676 2.912059 BFGS: 140 12:18:01 -325.932276 2.561072 BFGS: 141 12:18:01 -326.891258 2.513892 BFGS: 142 12:18:01 -327.885166 2.847626 BFGS: 143 12:18:01 -328.873477 3.122529 BFGS: 144 12:18:02 -329.803105 3.257670 BFGS: 145 12:18:02 -330.675220 3.295139 BFGS: 146 12:18:02 -331.558355 3.327007 BFGS: 147 12:18:02 -332.406196 3.530040 BFGS: 148 12:18:02 -333.813951 3.744036 BFGS: 149 12:18:03 -335.200716 3.628208 BFGS: 150 12:18:03 -336.806803 4.020511 BFGS: 151 12:18:03 -339.093315 3.918625 BFGS: 152 12:18:03 -342.041724 5.235130 BFGS: 153 12:18:03 -344.876764 4.377508 BFGS: 154 12:18:04 -347.562243 4.553736 BFGS: 155 12:18:04 -350.269469 4.792152 BFGS: 156 12:18:04 -352.930017 4.746568 BFGS: 157 12:18:04 -355.316805 4.867480 BFGS: 158 12:18:04 -357.312139 6.280014 BFGS: 159 12:18:05 -359.739657 6.094589 BFGS: 160 12:18:05 -362.950104 6.801390 BFGS: 161 12:18:05 -366.565012 6.947378 BFGS: 162 12:18:05 -369.855898 8.095268 BFGS: 163 12:18:06 -372.661849 10.263826 BFGS: 164 12:18:06 -376.251157 18.532292 BFGS: 165 12:18:06 -378.783083 22.930007 BFGS: 166 12:18:06 -381.495891 8.643341 BFGS: 167 12:18:06 -385.727437 188.624580 BFGS: 168 12:18:07 -389.066769 34.350635 BFGS: 169 12:18:07 -392.516406 24.105759 BFGS: 170 12:18:07 -395.895637 17.880000 BFGS: 171 12:18:07 -399.229825 14.128783 BFGS: 172 12:18:07 -402.545248 11.809154 BFGS: 173 12:18:08 -405.893915 10.251921 BFGS: 174 12:18:08 -409.481188 10.039538 BFGS: 175 12:18:08 -412.897305 9.909822 BFGS: 176 12:18:08 -416.274281 9.738449 BFGS: 177 12:18:09 -418.830828 9.580237 BFGS: 178 12:18:09 -421.568823 9.468590 BFGS: 179 12:18:09 -423.952930 9.577111 BFGS: 180 12:18:09 -426.615380 9.668273 BFGS: 181 12:18:09 -429.209550 10.120761 BFGS: 182 12:18:10 -431.577688 10.908724 BFGS: 183 12:18:10 -434.689277 11.043235 BFGS: 184 12:18:10 -438.757147 11.544951 BFGS: 185 12:18:10 -443.088073 12.153287 BFGS: 186 12:18:10 -447.158120 12.709364 BFGS: 187 12:18:11 -451.226737 14.363103 BFGS: 188 12:18:11 -454.544472 40.501250 BFGS: 189 12:18:11 -458.803891 21.233604 BFGS: 190 12:18:11 -461.950822 46.436995 BFGS: 191 12:18:12 -463.739107 87.362419 BFGS: 192 12:18:12 -466.580543 61.960585 BFGS: 193 12:18:12 -469.928794 37.313468 BFGS: 194 12:18:12 -473.127057 19.498504 BFGS: 195 12:18:12 -476.245241 16.229379 BFGS: 196 12:18:13 -479.472875 16.668795 BFGS: 197 12:18:13 -482.641130 18.000976 BFGS: 198 12:18:13 -486.027406 16.109083 BFGS: 199 12:18:13 -489.704247 14.998777 BFGS: 200 12:18:13 -493.515539 15.483629 BFGS: 201 12:18:14 -497.242880 18.317239 BFGS: 202 12:18:14 -500.632512 20.267223 BFGS: 203 12:18:14 -503.829927 21.467461 BFGS: 204 12:18:14 -506.897686 23.483360 BFGS: 205 12:18:15 -509.761932 25.398895 BFGS: 206 12:18:15 -512.334261 29.041547 BFGS: 207 12:18:15 -514.666636 30.681333 BFGS: 208 12:18:15 -516.791430 32.223732 BFGS: 209 12:18:15 -518.931945 33.847026 BFGS: 210 12:18:16 -520.977631 34.856660 BFGS: 211 12:18:16 -522.909623 35.601612 BFGS: 212 12:18:16 -524.742200 42.834146 BFGS: 213 12:18:16 -526.529612 36.482916 BFGS: 214 12:18:17 -528.276597 37.531196 BFGS: 215 12:18:17 -529.987488 38.195804 BFGS: 216 12:18:17 -531.758474 39.182308 BFGS: 217 12:18:17 -533.469886 45.835087 BFGS: 218 12:18:17 -535.199944 40.607186 BFGS: 219 12:18:18 -536.956289 43.634765 BFGS: 220 12:18:18 -538.654938 41.872418 BFGS: 221 12:18:18 -540.417098 42.147594 BFGS: 222 12:18:18 -542.144514 59.584675 BFGS: 223 12:18:18 -541.143129 1231.572642 BFGS: 224 12:18:19 -542.912745 1974.183834 BFGS: 225 12:18:19 -544.717048 2425.766746 BFGS: 226 12:18:19 -546.394919 2916.548341 BFGS: 227 12:18:19 -548.941236 2557.482939 BFGS: 228 12:18:19 -552.133000 1510.216545 BFGS: 229 12:18:20 -551.241492 1261.999806 BFGS: 230 12:18:20 -554.625248 1534.288790 BFGS: 231 12:18:20 -559.829477 680.960610 BFGS: 232 12:18:20 -562.957939 525.583236 BFGS: 233 12:18:21 -565.247610 3427.871806 BFGS: 234 12:18:21 -563.744363 1642.884580 BFGS: 235 12:18:21 -570.045075 689.237009 BFGS: 236 12:18:21 -572.152954 560.422253 BFGS: 237 12:18:21 -573.996897 614.447375 BFGS: 238 12:18:22 -575.740883 753.252388 BFGS: 239 12:18:22 -577.421783 1015.479600 BFGS: 240 12:18:22 -579.014335 1287.179646 BFGS: 241 12:18:22 -580.504185 582.201279 BFGS: 242 12:18:22 -580.789931 6495.070802 BFGS: 243 12:18:23 -582.131474 5962.404039 BFGS: 244 12:18:23 -583.457933 7302.945818 BFGS: 245 12:18:23 -584.749587 7980.156058 BFGS: 246 12:18:23 -586.044984 6831.683068 BFGS: 247 12:18:23 -587.400346 3102.532989 BFGS: 248 12:18:24 -588.763773 585.530763 BFGS: 249 12:18:24 -590.081788 653.342014 BFGS: 250 12:18:24 -591.288697 1483.815598 BFGS: 251 12:18:24 -592.331710 1536.173202 BFGS: 252 12:18:25 -592.477909 2356.735248 BFGS: 253 12:18:25 -595.003815 1048.121413 BFGS: 254 12:18:25 -596.191015 778.919552 BFGS: 255 12:18:25 -597.465653 567.183928 BFGS: 256 12:18:25 -598.582183 418.003994 BFGS: 257 12:18:26 -599.634422 318.300522 BFGS: 258 12:18:26 -600.633774 245.841487 BFGS: 259 12:18:26 -601.594592 195.070215 BFGS: 260 12:18:26 -602.525264 163.470643 BFGS: 261 12:18:26 -603.431659 158.160966 BFGS: 262 12:18:27 -604.317339 155.306585 BFGS: 263 12:18:27 -605.183960 156.967829 BFGS: 264 12:18:27 -606.041767 170.947968 BFGS: 265 12:18:27 -606.921999 187.465198 BFGS: 266 12:18:28 -607.834541 205.395752 BFGS: 267 12:18:28 -608.784445 224.396953 BFGS: 268 12:18:28 -609.779451 244.336773 BFGS: 269 12:18:28 -610.842527 265.383243 BFGS: 270 12:18:28 -611.988024 287.835608 BFGS: 271 12:18:29 -613.230366 311.903800 BFGS: 272 12:18:29 -614.601986 337.377445 BFGS: 273 12:18:29 -616.115999 364.187647 BFGS: 274 12:18:29 -617.652804 390.390663 BFGS: 275 12:18:29 -619.124989 415.170953 BFGS: 276 12:18:30 -620.538988 440.071049 BFGS: 277 12:18:30 -622.335299 470.309386 BFGS: 278 12:18:30 -624.799449 517.934333 BFGS: 279 12:18:30 -628.033464 600.055250 BFGS: 280 12:18:31 -631.875760 706.392747 BFGS: 281 12:18:31 -635.955987 823.093061 BFGS: 282 12:18:31 -639.542382 918.849834 BFGS: 283 12:18:31 -642.626810 980.230419 BFGS: 284 12:18:31 -645.421034 1007.262886 BFGS: 285 12:18:32 -647.455197 1009.655445 BFGS: 286 12:18:32 -649.163161 1005.048987 BFGS: 287 12:18:32 -650.712660 995.675787 BFGS: 288 12:18:32 -652.172078 985.170276 BFGS: 289 12:18:33 -653.569364 971.350893 BFGS: 290 12:18:33 -654.922717 957.469803 BFGS: 291 12:18:33 -656.237322 936.530268 BFGS: 292 12:18:33 -657.500690 919.145837 BFGS: 293 12:18:33 -658.681937 888.980605 BFGS: 294 12:18:34 -659.779090 995.328216 BFGS: 295 12:18:34 -660.674577 1127.976750 BFGS: 296 12:18:34 -661.092804 827.075573 BFGS: 297 12:18:34 -661.898869 821.039911 BFGS: 298 12:18:34 -662.704264 815.551392 BFGS: 299 12:18:35 -663.508755 809.966121 BFGS: 300 12:18:35 -664.320481 803.223864 BFGS: 301 12:18:35 -665.133303 793.753767 BFGS: 302 12:18:35 -665.941861 780.817017 BFGS: 303 12:18:36 -666.743091 764.523370 BFGS: 304 12:18:36 -667.535824 745.261340 BFGS: 305 12:18:36 -668.319622 722.382775 BFGS: 306 12:18:36 -669.094033 694.377015 BFGS: 307 12:18:36 -669.859813 661.173236 BFGS: 308 12:18:37 -670.617707 622.392708 BFGS: 309 12:18:37 -671.368719 577.661114 BFGS: 310 12:18:37 -672.114019 527.313010 BFGS: 311 12:18:37 -672.852559 471.420823 BFGS: 312 12:18:38 -673.582873 411.514890 BFGS: 313 12:18:38 -674.306493 352.734322 BFGS: 314 12:18:38 -675.023763 311.440626 BFGS: 315 12:18:38 -675.734286 322.076154 BFGS: 316 12:18:38 -676.436727 411.074174 BFGS: 317 12:18:39 -677.129120 580.255833 BFGS: 318 12:18:39 -677.808684 803.311660 BFGS: 319 12:18:39 -678.471515 1067.482991 BFGS: 320 12:18:39 -679.117942 1366.589797 BFGS: 321 12:18:39 -679.746426 1678.745425 BFGS: 322 12:18:40 -680.364121 1968.867992 BFGS: 323 12:18:40 -680.980137 2193.856606 BFGS: 324 12:18:40 -681.614719 2351.199412 BFGS: 325 12:18:40 -682.265344 2436.820022 BFGS: 326 12:18:41 -682.942565 2481.257981 BFGS: 327 12:18:41 -683.630713 2481.881170 BFGS: 328 12:18:41 -684.344115 2474.535657 BFGS: 329 12:18:41 -685.052104 2434.742761 BFGS: 330 12:18:41 -685.792268 2415.857318 BFGS: 331 12:18:42 -686.513668 2358.684696 BFGS: 332 12:18:42 -687.273692 2327.036768 BFGS: 333 12:18:42 -688.020342 2271.774291 BFGS: 334 12:18:42 -688.788206 2229.165065 BFGS: 335 12:18:43 -689.554972 2177.713901 BFGS: 336 12:18:43 -690.337658 2130.591029 BFGS: 337 12:18:43 -691.116668 2076.100227 BFGS: 338 12:18:43 -691.906719 2027.074059 BFGS: 339 12:18:43 -692.688087 1968.948984 BFGS: 340 12:18:44 -693.467535 1907.117062 BFGS: 341 12:18:44 -694.239974 1837.686824 BFGS: 342 12:18:44 -694.994211 1756.775726 BFGS: 343 12:18:44 -695.745122 1673.825345 BFGS: 344 12:18:45 -696.470863 1578.535677 BFGS: 345 12:18:45 -697.189570 1482.386140 BFGS: 346 12:18:45 -697.878662 1372.965089 BFGS: 347 12:18:45 -698.573424 1272.208133 BFGS: 348 12:18:45 -694.541388 1171.257171 BFGS: 349 12:18:46 -695.200781 1050.085686 BFGS: 350 12:18:46 -695.881918 937.522082 BFGS: 351 12:18:46 -696.563207 832.456230 BFGS: 352 12:18:46 -697.244239 727.358368 BFGS: 353 12:18:46 -697.930840 637.249661 BFGS: 354 12:18:47 -698.604688 551.445740 BFGS: 355 12:18:47 -699.288527 480.950644 BFGS: 356 12:18:47 -699.967812 419.709420 BFGS: 357 12:18:47 -700.649133 372.178315 BFGS: 358 12:18:48 -701.331377 341.355565 BFGS: 359 12:18:48 -702.014457 319.679342 BFGS: 360 12:18:48 -702.699960 321.580805 BFGS: 361 12:18:48 -703.387305 340.962997 BFGS: 362 12:18:49 -704.082855 409.354359 BFGS: 363 12:18:49 -704.771366 624.985321 BFGS: 364 12:18:49 -705.534993 621.902568 BFGS: 365 12:18:49 -706.285732 416.231108 BFGS: 366 12:18:50 -706.979113 1129.420103 BFGS: 367 12:18:50 -707.638181 500.105321 Minimization stalled after 368 steps. Maximum force component: 537.5821143207196 eV/Angstrom Maximum stress component: 0.5850331225403271 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 = [[8.99671320e-01 1.13227828e-27 8.83015351e-01] [1.00328680e-01 0.00000000e+00 1.16984649e-01] [3.99671320e-01 5.00000000e-01 8.83015351e-01] [6.00328680e-01 5.00000000e-01 1.16984649e-01] [1.00512804e-01 0.00000000e+00 1.16914142e-01] [8.99487196e-01 0.00000000e+00 8.83085858e-01] [6.00512804e-01 5.00000000e-01 1.16914142e-01] [3.99487196e-01 5.00000000e-01 8.83085858e-01] [5.62579158e-01 5.31517970e-30 3.29461625e-01] [4.37420842e-01 8.17639598e-29 6.70538375e-01] [6.25791578e-02 5.00000000e-01 3.29461625e-01] [9.37420842e-01 5.00000000e-01 6.70538375e-01] [2.90749866e-01 0.00000000e+00 3.44894392e-01] [7.09250134e-01 0.00000000e+00 6.55105608e-01] [7.90749866e-01 5.00000000e-01 3.44894392e-01] [2.09250134e-01 5.00000000e-01 6.55105608e-01] [8.23073740e-01 0.00000000e+00 4.96584579e-01] [1.76926260e-01 0.00000000e+00 5.03415421e-01] [3.23073740e-01 5.00000000e-01 4.96584579e-01] [6.76926260e-01 5.00000000e-01 5.03415421e-01] [7.09133537e-01 0.00000000e+00 6.54975012e-01] [2.90866463e-01 0.00000000e+00 3.45024988e-01] [2.09133537e-01 5.00000000e-01 6.54975012e-01] [7.90866463e-01 5.00000000e-01 3.45024988e-01] [7.08734490e-01 0.00000000e+00 6.55644949e-01] [2.91265510e-01 0.00000000e+00 3.44355051e-01] [2.08734490e-01 5.00000000e-01 6.55644949e-01] [7.91265510e-01 5.00000000e-01 3.44355051e-01] [7.09211409e-01 0.00000000e+00 6.54989061e-01] [2.90788591e-01 0.00000000e+00 3.45010939e-01] [2.09211409e-01 5.00000000e-01 6.54989061e-01] [7.90788591e-01 5.00000000e-01 3.45010939e-01] [8.99375547e-01 0.00000000e+00 8.82951904e-01] [1.00624453e-01 1.75405608e-33 1.17048096e-01] [3.99375547e-01 5.00000000e-01 8.82951904e-01] [6.00624453e-01 5.00000000e-01 1.17048096e-01] [3.77574929e-01 0.00000000e+00 8.90367903e-01] [6.22425071e-01 5.84685359e-33 1.09632097e-01] [8.77574929e-01 5.00000000e-01 8.90367903e-01] [1.22425071e-01 5.00000000e-01 1.09632097e-01] [8.99375582e-01 1.24732877e-32 8.82951708e-01] [1.00624418e-01 1.11090218e-32 1.17048292e-01] [3.99375582e-01 5.00000000e-01 8.82951708e-01] [6.00624418e-01 5.00000000e-01 1.17048292e-01] [1.86367186e-01 1.87099315e-32 8.67683886e-01] [8.13632814e-01 0.00000000e+00 1.32316114e-01] [6.86367186e-01 5.00000000e-01 8.67683886e-01] [3.13632814e-01 5.00000000e-01 1.32316114e-01] [9.21626241e-01 2.33874144e-32 7.69467568e-01] [7.83737595e-02 0.00000000e+00 2.30532432e-01] [4.21626241e-01 5.00000000e-01 7.69467568e-01] [5.78373759e-01 5.00000000e-01 2.30532432e-01] [4.38923576e-01 6.23664383e-33 6.73009479e-01] [5.61076424e-01 1.55916096e-33 3.26990521e-01] [9.38923576e-01 5.00000000e-01 6.73009479e-01] [6.10764241e-02 5.00000000e-01 3.26990521e-01] [7.32087592e-01 0.00000000e+00 5.33706504e-01] [2.67912408e-01 0.00000000e+00 4.66293496e-01] [2.32087592e-01 5.00000000e-01 5.33706504e-01] [7.67912408e-01 5.00000000e-01 4.66293496e-01] [3.19866041e-01 0.00000000e+00 2.32136901e-01] [6.80133959e-01 0.00000000e+00 7.67863099e-01] [8.19866041e-01 5.00000000e-01 2.32136901e-01] [1.80133959e-01 5.00000000e-01 7.67863099e-01] [1.21730142e-01 0.00000000e+00 9.99704067e-01] [8.78269858e-01 0.00000000e+00 2.95932803e-04] [6.21730142e-01 5.00000000e-01 9.99704067e-01] [3.78269858e-01 5.00000000e-01 2.95932803e-04]] cellpar = Cell([[8.457585973427781, -2.3278604265912978e-17, 0.1635861835116288], [-7.99499038861638e-18, 3.952751506203405, -1.0251062505868059e-17], [-7.414418806678554, -3.042188682421183e-17, 18.975754983425215]]) forces = [[ 2.08230860e+02 3.20806144e-17 -2.23620379e+02] [-2.08230860e+02 -3.20806144e-17 2.23620379e+02] [ 2.08230860e+02 3.20806144e-17 -2.23620379e+02] [-2.08230860e+02 -3.20806144e-17 2.23620379e+02] [-5.94722325e+01 -1.80374021e-17 6.72058541e+01] [ 5.94722325e+01 1.80374021e-17 -6.72058541e+01] [-5.94722325e+01 -1.80374021e-17 6.72058541e+01] [ 5.94722325e+01 1.80374021e-17 -6.72058541e+01] [-5.71066710e+00 1.24519313e-17 1.11805994e+00] [ 5.71066710e+00 -1.24519313e-17 -1.11805994e+00] [-5.71066710e+00 1.24519313e-17 1.11805994e+00] [ 5.71066710e+00 -1.24519313e-17 -1.11805994e+00] [-4.80203971e+01 2.98926487e-16 -6.36529850e+01] [ 4.80203971e+01 -2.98926487e-16 6.36529850e+01] [-4.80203971e+01 2.98926487e-16 -6.36529850e+01] [ 4.80203971e+01 -2.98926487e-16 6.36529850e+01] [-4.36077714e-01 -2.61209423e-18 1.42556115e+00] [ 4.36077714e-01 2.61209423e-18 -1.42556115e+00] [-4.36077714e-01 -2.61209423e-18 1.42556115e+00] [ 4.36077714e-01 2.61209423e-18 -1.42556115e+00] [ 3.05103287e+01 -1.11956593e-15 3.90121596e+02] [-3.05103287e+01 1.11956593e-15 -3.90121596e+02] [ 3.05103287e+01 -1.11956593e-15 3.90121596e+02] [-3.05103287e+01 1.11956593e-15 -3.90121596e+02] [ 8.38375115e+01 -3.55149102e-16 4.84122033e+01] [-8.38375115e+01 3.55149102e-16 -4.84122033e+01] [ 8.38375115e+01 -3.55149102e-16 4.84122033e+01] [-8.38375115e+01 3.55149102e-16 -4.84122033e+01] [-1.54294705e+02 1.77614594e-15 -5.11331165e+02] [ 1.54294705e+02 -1.77614594e-15 5.11331165e+02] [-1.54294705e+02 1.77614594e-15 -5.11331165e+02] [ 1.54294705e+02 -1.77614594e-15 5.11331165e+02] [-4.14859751e+02 1.76241429e-15 -2.41443411e+02] [ 4.14859751e+02 -1.76241429e-15 2.41443411e+02] [-4.14859751e+02 1.76241429e-15 -2.41443411e+02] [ 4.14859751e+02 -1.76241429e-15 2.41443411e+02] [ 3.32166794e+00 -7.39421168e-18 -5.93375756e-01] [-3.32166794e+00 7.39421168e-18 5.93375756e-01] [ 3.32166794e+00 -7.39421168e-18 -5.93375756e-01] [-3.32166794e+00 7.39421168e-18 5.93375756e-01] [ 1.41568395e+02 -1.81156204e-15 5.37582114e+02] [-1.41568395e+02 1.81156204e-15 -5.37582114e+02] [ 1.41568395e+02 -1.81156204e-15 5.37582114e+02] [-1.41568395e+02 1.81156204e-15 -5.37582114e+02] [ 2.43656210e+00 -1.41050265e-17 2.83009020e+00] [-2.43656210e+00 1.41050265e-17 -2.83009020e+00] [ 2.43656210e+00 -1.41050265e-17 2.83009020e+00] [-2.43656210e+00 1.41050265e-17 -2.83009020e+00] [-8.00735222e-02 3.61742585e-18 -1.27932425e+00] [ 8.00735222e-02 -3.61742585e-18 1.27932425e+00] [-8.00735222e-02 3.61742585e-18 -1.27932425e+00] [ 8.00735222e-02 -3.61742585e-18 1.27932425e+00] [-1.06530042e+01 1.44030823e-17 5.40534272e+00] [ 1.06530042e+01 -1.44030823e-17 -5.40534272e+00] [-1.06530042e+01 1.44030823e-17 5.40534272e+00] [ 1.06530042e+01 -1.44030823e-17 -5.40534272e+00] [-1.74657510e+00 -2.27861620e-19 1.86015269e+00] [ 1.74657510e+00 2.27861620e-19 -1.86015269e+00] [-1.74657510e+00 -2.27861620e-19 1.86015269e+00] [ 1.74657510e+00 2.27861620e-19 -1.86015269e+00] [-1.54285414e+00 4.13056444e-18 1.37824017e-02] [ 1.54285414e+00 -4.13056444e-18 -1.37824017e-02] [-1.54285414e+00 4.13056444e-18 1.37824017e-02] [ 1.54285414e+00 -4.13056444e-18 -1.37824017e-02] [-4.69153918e+00 8.91498207e-18 1.41307522e+00] [ 4.69153918e+00 -8.91498207e-18 -1.41307522e+00] [-4.69153918e+00 8.91498207e-18 1.41307522e+00] [ 4.69153918e+00 -8.91498207e-18 -1.41307522e+00]] stress = [ 5.85033123e-01 -1.43228889e-01 -4.77312987e-01 3.24892216e-17 3.79000710e-02 1.18314114e-18] energy per atom = -10.406443844409795 ===============================================