element(s): ['O', 'Ti'] AFLOW prototype label: A9B5_aP28_1_18a_10a 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', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7479', '1.2623741', '1.5112302', '70.2656', '74.379', '71.2998', '0.74916802', '0.96336211', '0.4791692', '0.23658991', '0.030607546', '0.52323792', '0.49710273', '0.3020473', '0.56532543', '0.86924967', '0.36494173', '0.6438348', '0.081352473', '0.64264049', '0.68804305', '0.59721754', '0.69253586', '0.74431244', '0.76650142', '0.98126782', '0.78472035', '0.18076786', '0.017097246', '0.88596684', '0.91632826', '0.37954769', '0.97797829', '0.077825283', '0.63734943', '0.03086138', '0.80687559', '0.97687765', '0.14189149', '0.26456506', '0.028115287', '0.18984987', '0.42700655', '0.2909185', '0.24347456', '0.9014767', '0.33487177', '0.31333337', '0.1450827', '0.65245692', '0.34275833', '0.58816647', '0.6891195', '0.42574753', '0.44611757', '0.31653609', '0.91495997', '0.52894243', '0.69338011', '0.077130773', '0.17586479', '0.33411505', '0.10324323', '0.52574852', '0.48655424', '0.31542676', '0.516249', '0.99242841', '0.3168383', '0.89528547', '0.6554933', '0.5345931', '0.89694442', '0.15834059', '0.52894287', '0.45225503', '0.50973922', '0.68372979', '0.44572289', '0.0098704764', '0.69225003', '0.82072186', '0.67800296', '0.90018762', '0.16817635', '0.83423587', '0.10982242', '0.81269544', '0.18154683', '0.90237032'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0.74916802 0.96336211 0.4791692 ] [0.23658991 0.03060755 0.52323792] [0.49710273 0.3020473 0.56532543] [0.86924967 0.36494173 0.6438348 ] [0.08135247 0.64264049 0.68804305] [0.59721754 0.69253586 0.74431244] [0.76650142 0.98126782 0.78472035] [0.18076786 0.01709725 0.88596684] [0.91632826 0.37954769 0.97797829] [0.07782528 0.63734943 0.03086138] [0.80687559 0.97687765 0.14189149] [0.26456506 0.02811529 0.18984987] [0.42700655 0.2909185 0.24347456] [0.9014767 0.33487177 0.31333337] [0.1450827 0.65245692 0.34275833] [0.58816647 0.6891195 0.42574753] [0.44611757 0.31653609 0.91495997] [0.52894243 0.69338011 0.07713077] [0.17586479 0.33411505 0.10324323] [0.52574852 0.48655424 0.31542676] [0.516249 0.99242841 0.3168383 ] [0.89528547 0.6554933 0.5345931 ] [0.89694442 0.15834059 0.52894287] [0.45225503 0.50973922 0.68372979] [0.44572289 0.00987048 0.69225003] [0.82072186 0.67800296 0.90018762] [0.16817635 0.83423587 0.10982242] [0.81269544 0.18154683 0.90237032]] spacegroup = 1 cell = [[5.7479, 0, 0], [2.326391850824, 6.8729496547276, 0], [2.3390114241952, 2.3048009338379, 8.0417947731128]] ========================================= Step Time Energy fmax BFGS: 0 11:37:06 -161.554166 3.521309 BFGS: 1 11:37:06 -163.173803 3.005341 BFGS: 2 11:37:06 -164.602656 2.795291 BFGS: 3 11:37:06 -165.787744 2.422894 BFGS: 4 11:37:06 -166.792147 2.250216 BFGS: 5 11:37:06 -167.624523 2.175670 BFGS: 6 11:37:06 -168.236730 2.091576 BFGS: 7 11:37:06 -168.699355 2.001877 BFGS: 8 11:37:06 -169.062910 1.915207 BFGS: 9 11:37:06 -169.358610 1.842055 BFGS: 10 11:37:06 -169.607675 1.783467 BFGS: 11 11:37:06 -169.827387 1.725519 BFGS: 12 11:37:06 -170.023702 1.661526 BFGS: 13 11:37:06 -170.201661 1.589140 BFGS: 14 11:37:07 -170.365465 1.515628 BFGS: 15 11:37:07 -170.517928 1.438851 BFGS: 16 11:37:07 -170.661536 1.363596 BFGS: 17 11:37:07 -170.797252 1.286069 BFGS: 18 11:37:07 -170.926380 1.211985 BFGS: 19 11:37:07 -171.049376 1.138375 BFGS: 20 11:37:07 -171.166365 1.063569 BFGS: 21 11:37:07 -171.277312 0.987581 BFGS: 22 11:37:07 -171.382579 0.909840 BFGS: 23 11:37:07 -171.482388 0.830898 BFGS: 24 11:37:07 -171.576888 0.751278 BFGS: 25 11:37:07 -171.666553 0.673929 BFGS: 26 11:37:07 -171.751982 0.599375 BFGS: 27 11:37:07 -171.834076 0.653813 BFGS: 28 11:37:07 -171.913374 0.744078 BFGS: 29 11:37:07 -171.991015 0.846136 BFGS: 30 11:37:07 -172.069794 0.981119 BFGS: 31 11:37:07 -172.148245 1.046954 BFGS: 32 11:37:07 -172.222291 1.096034 BFGS: 33 11:37:07 -172.288698 1.009499 BFGS: 34 11:37:07 -172.346618 0.771583 BFGS: 35 11:37:07 -172.396494 0.466624 BFGS: 36 11:37:07 -172.432913 0.419071 BFGS: 37 11:37:07 -172.512194 0.311797 BFGS: 38 11:37:07 -172.538855 0.377631 BFGS: 39 11:37:07 -172.570298 0.418455 BFGS: 40 11:37:07 -172.590390 0.342251 BFGS: 41 11:37:07 -172.607480 0.852601 BFGS: 42 11:37:07 -172.620100 0.426048 BFGS: 43 11:37:08 -172.638142 0.354162 BFGS: 44 11:37:08 -172.649444 0.435269 BFGS: 45 11:37:08 -172.667347 0.331961 BFGS: 46 11:37:08 -172.713174 0.250259 BFGS: 47 11:37:08 -172.736291 0.593725 BFGS: 48 11:37:08 -172.755388 0.440327 BFGS: 49 11:37:08 -172.796661 0.612720 BFGS: 50 11:37:08 -172.834899 0.428297 BFGS: 51 11:37:08 -172.860626 0.593236 BFGS: 52 11:37:08 -172.894077 0.377362 BFGS: 53 11:37:08 -172.926453 0.373940 BFGS: 54 11:37:08 -172.961220 0.441173 BFGS: 55 11:37:08 -172.994293 0.588974 BFGS: 56 11:37:08 -173.032242 0.597566 BFGS: 57 11:37:08 -173.069187 0.621702 BFGS: 58 11:37:08 -173.106272 0.728841 BFGS: 59 11:37:08 -173.143844 0.896693 BFGS: 60 11:37:08 -173.186600 0.990369 BFGS: 61 11:37:08 -173.232522 1.000331 BFGS: 62 11:37:08 -173.275294 0.947405 BFGS: 63 11:37:08 -173.335361 0.801597 BFGS: 64 11:37:08 -173.407882 0.670808 BFGS: 65 11:37:08 -173.460196 0.593318 BFGS: 66 11:37:08 -173.528683 0.523740 BFGS: 67 11:37:08 -173.566272 0.556061 BFGS: 68 11:37:08 -173.611815 0.466296 BFGS: 69 11:37:08 -173.644274 0.541620 BFGS: 70 11:37:08 -173.673560 0.465887 BFGS: 71 11:37:08 -173.706940 0.346006 BFGS: 72 11:37:08 -173.729221 0.298837 BFGS: 73 11:37:08 -173.742160 0.254723 BFGS: 74 11:37:09 -173.757241 0.174601 BFGS: 75 11:37:09 -173.765446 0.203488 BFGS: 76 11:37:09 -173.772583 0.196623 BFGS: 77 11:37:09 -173.780095 0.176369 BFGS: 78 11:37:09 -173.788312 0.189666 BFGS: 79 11:37:09 -173.795987 0.213593 BFGS: 80 11:37:09 -173.803735 0.245119 BFGS: 81 11:37:09 -173.812076 0.285176 BFGS: 82 11:37:09 -173.821706 0.322504 BFGS: 83 11:37:09 -173.832730 0.357580 BFGS: 84 11:37:09 -173.845675 0.401404 BFGS: 85 11:37:09 -173.859262 0.441504 BFGS: 86 11:37:09 -173.873581 0.475822 BFGS: 87 11:37:09 -173.889959 0.502200 BFGS: 88 11:37:09 -173.907487 0.570477 BFGS: 89 11:37:09 -173.926767 0.658760 BFGS: 90 11:37:09 -173.946944 0.748230 BFGS: 91 11:37:09 -173.970393 0.833023 BFGS: 92 11:37:09 -173.991352 0.916853 BFGS: 93 11:37:09 -174.013828 0.998090 BFGS: 94 11:37:09 -174.036935 1.081409 BFGS: 95 11:37:09 -174.067200 1.166543 BFGS: 96 11:37:09 -174.107360 1.253578 BFGS: 97 11:37:09 -174.157115 1.342656 BFGS: 98 11:37:10 -174.216947 1.433685 BFGS: 99 11:37:10 -174.294032 1.522789 BFGS: 100 11:37:10 -174.391005 1.615061 BFGS: 101 11:37:10 -174.516827 1.710456 BFGS: 102 11:37:10 -174.676152 1.821773 BFGS: 103 11:37:10 -174.885473 1.912835 BFGS: 104 11:37:10 -175.152138 2.056811 BFGS: 105 11:37:10 -175.447988 2.329839 BFGS: 106 11:37:10 -175.774215 2.475020 BFGS: 107 11:37:10 -176.125066 2.318899 BFGS: 108 11:37:10 -176.516101 1.926588 BFGS: 109 11:37:10 -176.922517 1.756557 BFGS: 110 11:37:10 -177.339339 1.749753 BFGS: 111 11:37:10 -177.707633 1.794973 BFGS: 112 11:37:10 -178.062011 1.709910 BFGS: 113 11:37:10 -178.333435 1.508574 BFGS: 114 11:37:10 -178.582427 1.339906 BFGS: 115 11:37:10 -178.776579 1.598194 BFGS: 116 11:37:10 -178.948314 1.704712 BFGS: 117 11:37:11 -179.102915 1.809512 BFGS: 118 11:37:11 -179.246475 1.832208 BFGS: 119 11:37:11 -179.382619 1.837718 BFGS: 120 11:37:11 -179.513896 1.809136 BFGS: 121 11:37:11 -179.641296 1.776370 BFGS: 122 11:37:11 -179.765930 1.721997 BFGS: 123 11:37:11 -179.888184 1.654244 BFGS: 124 11:37:11 -180.007812 1.566225 BFGS: 125 11:37:11 -180.125288 1.474167 BFGS: 126 11:37:11 -180.240739 1.368711 BFGS: 127 11:37:11 -180.354281 1.259159 BFGS: 128 11:37:11 -180.465199 1.150003 BFGS: 129 11:37:11 -180.573065 1.021073 BFGS: 130 11:37:11 -180.677771 0.890845 BFGS: 131 11:37:11 -180.777941 0.788387 BFGS: 132 11:37:11 -180.873871 0.712408 BFGS: 133 11:37:11 -180.964946 0.643195 BFGS: 134 11:37:11 -181.050766 0.566921 BFGS: 135 11:37:11 -181.128988 0.463583 BFGS: 136 11:37:11 -181.201071 0.402147 BFGS: 137 11:37:11 -181.262038 0.435215 BFGS: 138 11:37:11 -181.312204 0.445381 BFGS: 139 11:37:11 -181.355223 0.490982 BFGS: 140 11:37:11 -181.395742 0.539778 BFGS: 141 11:37:12 -181.442961 0.575398 BFGS: 142 11:37:12 -181.500775 0.579690 BFGS: 143 11:37:12 -181.560564 0.559502 BFGS: 144 11:37:12 -181.620359 0.550261 BFGS: 145 11:37:12 -181.678293 0.570736 BFGS: 146 11:37:12 -181.745556 0.565029 BFGS: 147 11:37:12 -181.816671 0.647056 BFGS: 148 11:37:12 -181.896772 0.665980 BFGS: 149 11:37:12 -181.950260 0.606652 BFGS: 150 11:37:12 -182.016026 0.594006 BFGS: 151 11:37:12 -182.073913 0.582256 BFGS: 152 11:37:12 -182.130273 0.568312 BFGS: 153 11:37:12 -182.184557 0.597704 BFGS: 154 11:37:12 -182.222737 0.787056 BFGS: 155 11:37:12 -182.267804 0.925512 BFGS: 156 11:37:12 -182.318322 0.972397 BFGS: 157 11:37:12 -182.376127 0.964598 BFGS: 158 11:37:12 -182.439098 0.878364 BFGS: 159 11:37:12 -182.523031 0.804529 BFGS: 160 11:37:13 -182.595362 0.821645 BFGS: 161 11:37:13 -182.667015 0.897417 BFGS: 162 11:37:13 -182.751950 0.947840 BFGS: 163 11:37:13 -182.874362 1.011994 BFGS: 164 11:37:13 -183.016608 1.043870 BFGS: 165 11:37:13 -183.155103 1.074286 BFGS: 166 11:37:13 -183.286305 1.022842 BFGS: 167 11:37:13 -183.414271 1.125798 BFGS: 168 11:37:13 -183.546119 1.277554 BFGS: 169 11:37:13 -183.680868 1.378266 BFGS: 170 11:37:13 -183.824035 1.418350 BFGS: 171 11:37:13 -183.972775 1.466671 BFGS: 172 11:37:13 -184.126851 1.506191 BFGS: 173 11:37:13 -184.282174 1.569167 BFGS: 174 11:37:13 -184.442975 1.505163 BFGS: 175 11:37:13 -184.600380 1.404255 BFGS: 176 11:37:13 -184.772971 1.200645 BFGS: 177 11:37:13 -184.966472 1.184037 BFGS: 178 11:37:13 -185.189956 1.009465 BFGS: 179 11:37:14 -185.358667 0.908616 BFGS: 180 11:37:14 -185.549147 0.983515 BFGS: 181 11:37:14 -185.684366 0.876966 BFGS: 182 11:37:14 -185.817562 0.915686 BFGS: 183 11:37:14 -185.939719 0.888528 BFGS: 184 11:37:14 -186.058357 0.833678 BFGS: 185 11:37:14 -186.184806 0.733123 BFGS: 186 11:37:14 -186.291514 0.832468 BFGS: 187 11:37:14 -186.407718 0.981961 BFGS: 188 11:37:14 -186.521396 0.924103 BFGS: 189 11:37:14 -186.632146 0.987094 BFGS: 190 11:37:14 -186.753331 0.953234 BFGS: 191 11:37:14 -186.865576 1.000558 BFGS: 192 11:37:15 -186.992221 1.026441 BFGS: 193 11:37:15 -187.131787 1.067054 BFGS: 194 11:37:15 -187.302345 1.079238 BFGS: 195 11:37:15 -187.430178 1.029694 BFGS: 196 11:37:15 -187.551494 0.993635 BFGS: 197 11:37:15 -187.671728 0.952189 BFGS: 198 11:37:15 -187.792291 0.904066 BFGS: 199 11:37:15 -187.903895 0.801291 BFGS: 200 11:37:15 -188.013319 0.790304 BFGS: 201 11:37:15 -188.109034 0.886140 BFGS: 202 11:37:15 -188.206554 0.900304 BFGS: 203 11:37:15 -188.279761 0.912717 BFGS: 204 11:37:15 -188.385170 0.910513 BFGS: 205 11:37:16 -188.466810 1.013124 BFGS: 206 11:37:16 -188.557025 1.118815 BFGS: 207 11:37:16 -188.648870 1.214237 BFGS: 208 11:37:16 -188.750754 1.295994 BFGS: 209 11:37:16 -188.862085 1.274626 BFGS: 210 11:37:16 -188.976998 1.233346 BFGS: 211 11:37:16 -189.086303 1.121057 BFGS: 212 11:37:16 -189.190965 0.931803 BFGS: 213 11:37:16 -189.276562 0.691643 BFGS: 214 11:37:16 -189.362020 0.736191 BFGS: 215 11:37:16 -189.431054 0.642090 BFGS: 216 11:37:17 -189.486313 0.371353 BFGS: 217 11:37:17 -189.518422 0.326075 BFGS: 218 11:37:17 -189.547579 0.343724 BFGS: 219 11:37:17 -189.574934 0.377174 BFGS: 220 11:37:17 -189.596459 0.405474 BFGS: 221 11:37:17 -189.620108 0.424683 BFGS: 222 11:37:17 -189.658020 0.392524 BFGS: 223 11:37:17 -189.687197 0.367231 BFGS: 224 11:37:17 -189.713513 0.324202 BFGS: 225 11:37:17 -189.733415 0.371095 BFGS: 226 11:37:17 -189.754524 0.406934 BFGS: 227 11:37:17 -189.778298 0.360541 BFGS: 228 11:37:17 -189.800566 0.270630 BFGS: 229 11:37:17 -189.814981 0.173537 BFGS: 230 11:37:17 -189.824650 0.178237 BFGS: 231 11:37:17 -189.831453 0.143012 BFGS: 232 11:37:17 -189.836486 0.146608 BFGS: 233 11:37:17 -189.839763 0.132131 BFGS: 234 11:37:17 -189.841864 0.113458 BFGS: 235 11:37:17 -189.843682 0.088492 BFGS: 236 11:37:17 -189.845532 0.079292 BFGS: 237 11:37:17 -189.847073 0.067267 BFGS: 238 11:37:17 -189.848303 0.083391 BFGS: 239 11:37:17 -189.849299 0.069527 BFGS: 240 11:37:17 -189.850176 0.058860 BFGS: 241 11:37:17 -189.850898 0.054074 BFGS: 242 11:37:17 -189.851551 0.053199 BFGS: 243 11:37:17 -189.852160 0.068657 BFGS: 244 11:37:17 -189.852794 0.055881 BFGS: 245 11:37:17 -189.853376 0.048339 BFGS: 246 11:37:17 -189.853913 0.055388 BFGS: 247 11:37:17 -189.854486 0.062782 BFGS: 248 11:37:17 -189.855065 0.069286 BFGS: 249 11:37:17 -189.855809 0.074954 BFGS: 250 11:37:18 -189.856649 0.069778 BFGS: 251 11:37:18 -189.857695 0.074550 BFGS: 252 11:37:18 -189.858548 0.061697 BFGS: 253 11:37:18 -189.859305 0.053884 BFGS: 254 11:37:18 -189.859909 0.060819 BFGS: 255 11:37:18 -189.860566 0.065619 BFGS: 256 11:37:18 -189.861334 0.056935 BFGS: 257 11:37:18 -189.862175 0.058423 BFGS: 258 11:37:18 -189.863064 0.061843 BFGS: 259 11:37:18 -189.864277 0.097334 BFGS: 260 11:37:18 -189.865685 0.118898 BFGS: 261 11:37:18 -189.869614 0.147678 BFGS: 262 11:37:18 -189.874161 0.216062 BFGS: 263 11:37:18 -189.880808 0.264662 BFGS: 264 11:37:18 -189.890113 0.269349 BFGS: 265 11:37:18 -189.901610 0.309603 BFGS: 266 11:37:18 -189.911733 0.281187 BFGS: 267 11:37:19 -189.929419 0.299032 BFGS: 268 11:37:19 -189.952015 0.308089 BFGS: 269 11:37:19 -189.973895 0.307212 BFGS: 270 11:37:19 -189.997641 0.280365 BFGS: 271 11:37:19 -190.014582 0.334139 BFGS: 272 11:37:19 -190.027447 0.363570 BFGS: 273 11:37:19 -190.042507 0.258218 BFGS: 274 11:37:19 -190.057894 0.222410 BFGS: 275 11:37:19 -190.068431 0.187714 BFGS: 276 11:37:19 -190.077634 0.154842 BFGS: 277 11:37:19 -190.082663 0.145038 BFGS: 278 11:37:19 -190.088090 0.135773 BFGS: 279 11:37:19 -190.091978 0.145519 BFGS: 280 11:37:19 -190.095626 0.137843 BFGS: 281 11:37:19 -190.098120 0.116406 BFGS: 282 11:37:19 -190.100038 0.106404 BFGS: 283 11:37:19 -190.101726 0.093611 BFGS: 284 11:37:19 -190.103494 0.105870 BFGS: 285 11:37:19 -190.104980 0.094368 BFGS: 286 11:37:19 -190.106090 0.082088 BFGS: 287 11:37:19 -190.106915 0.067122 BFGS: 288 11:37:19 -190.107586 0.067448 BFGS: 289 11:37:19 -190.108142 0.051534 BFGS: 290 11:37:19 -190.108526 0.047260 BFGS: 291 11:37:20 -190.108822 0.040632 BFGS: 292 11:37:20 -190.109105 0.035447 BFGS: 293 11:37:20 -190.109335 0.029372 BFGS: 294 11:37:20 -190.109491 0.023674 BFGS: 295 11:37:20 -190.109588 0.019146 BFGS: 296 11:37:20 -190.109649 0.017614 BFGS: 297 11:37:20 -190.109698 0.018636 BFGS: 298 11:37:20 -190.109736 0.014266 BFGS: 299 11:37:20 -190.109765 0.012823 BFGS: 300 11:37:20 -190.109790 0.011694 BFGS: 301 11:37:20 -190.109813 0.010495 BFGS: 302 11:37:20 -190.109835 0.009453 BFGS: 303 11:37:20 -190.109857 0.008797 BFGS: 304 11:37:20 -190.109879 0.008741 BFGS: 305 11:37:20 -190.109903 0.010761 BFGS: 306 11:37:20 -190.109928 0.009575 BFGS: 307 11:37:21 -190.109952 0.009298 BFGS: 308 11:37:21 -190.109974 0.008889 BFGS: 309 11:37:21 -190.109994 0.009501 BFGS: 310 11:37:21 -190.110014 0.012028 BFGS: 311 11:37:21 -190.110034 0.010642 BFGS: 312 11:37:21 -190.110049 0.007825 BFGS: 313 11:37:21 -190.110059 0.006719 BFGS: 314 11:37:21 -190.110068 0.006362 BFGS: 315 11:37:21 -190.110076 0.006568 BFGS: 316 11:37:21 -190.110084 0.006275 BFGS: 317 11:37:21 -190.110090 0.005421 BFGS: 318 11:37:21 -190.110096 0.005620 BFGS: 319 11:37:21 -190.110102 0.005506 BFGS: 320 11:37:21 -190.110106 0.005381 BFGS: 321 11:37:21 -190.110110 0.004384 BFGS: 322 11:37:21 -190.110113 0.003681 BFGS: 323 11:37:22 -190.110116 0.003560 BFGS: 324 11:37:22 -190.110118 0.003349 BFGS: 325 11:37:22 -190.110120 0.002826 BFGS: 326 11:37:22 -190.110121 0.002063 BFGS: 327 11:37:22 -190.110122 0.002145 BFGS: 328 11:37:22 -190.110122 0.002370 BFGS: 329 11:37:22 -190.110123 0.002382 BFGS: 330 11:37:22 -190.110123 0.002081 BFGS: 331 11:37:22 -190.110124 0.001618 BFGS: 332 11:37:22 -190.110124 0.001298 BFGS: 333 11:37:22 -190.110124 0.001244 BFGS: 334 11:37:22 -190.110124 0.001333 BFGS: 335 11:37:22 -190.110125 0.001424 BFGS: 336 11:37:22 -190.110125 0.001433 BFGS: 337 11:37:22 -190.110125 0.001337 BFGS: 338 11:37:22 -190.110125 0.001156 BFGS: 339 11:37:22 -190.110125 0.000924 BFGS: 340 11:37:22 -190.110125 0.000774 BFGS: 341 11:37:23 -190.110125 0.000749 BFGS: 342 11:37:23 -190.110125 0.000706 BFGS: 343 11:37:23 -190.110125 0.000734 BFGS: 344 11:37:23 -190.110125 0.000836 BFGS: 345 11:37:23 -190.110125 0.000895 BFGS: 346 11:37:23 -190.110125 0.000885 BFGS: 347 11:37:23 -190.110125 0.000833 BFGS: 348 11:37:23 -190.110125 0.000761 BFGS: 349 11:37:23 -190.110125 0.000693 BFGS: 350 11:37:23 -190.110125 0.000645 BFGS: 351 11:37:23 -190.110125 0.000629 BFGS: 352 11:37:23 -190.110125 0.000638 BFGS: 353 11:37:23 -190.110125 0.000658 BFGS: 354 11:37:23 -190.110125 0.000671 BFGS: 355 11:37:23 -190.110125 0.000666 BFGS: 356 11:37:23 -190.110125 0.000647 BFGS: 357 11:37:23 -190.110125 0.000621 BFGS: 358 11:37:23 -190.110125 0.000589 BFGS: 359 11:37:24 -190.110125 0.000549 BFGS: 360 11:37:24 -190.110125 0.000511 BFGS: 361 11:37:24 -190.110125 0.000492 BFGS: 362 11:37:24 -190.110125 0.000497 BFGS: 363 11:37:24 -190.110125 0.000515 BFGS: 364 11:37:24 -190.110125 0.000531 BFGS: 365 11:37:24 -190.110125 0.000527 BFGS: 366 11:37:24 -190.110125 0.000496 BFGS: 367 11:37:24 -190.110125 0.000457 BFGS: 368 11:37:24 -190.110125 0.000431 BFGS: 369 11:37:24 -190.110125 0.000457 BFGS: 370 11:37:24 -190.110125 0.000422 BFGS: 371 11:37:24 -190.110125 0.000389 BFGS: 372 11:37:24 -190.110125 0.000415 BFGS: 373 11:37:24 -190.110125 0.000390 BFGS: 374 11:37:24 -190.110126 0.000281 BFGS: 375 11:37:24 -190.110126 0.000326 BFGS: 376 11:37:24 -190.110126 0.000302 BFGS: 377 11:37:25 -190.110126 0.000219 BFGS: 378 11:37:25 -190.110126 0.000243 BFGS: 379 11:37:25 -190.110126 0.000212 BFGS: 380 11:37:25 -190.110126 0.000165 BFGS: 381 11:37:25 -190.110126 0.000143 BFGS: 382 11:37:25 -190.110126 0.000143 BFGS: 383 11:37:25 -190.110126 0.000133 BFGS: 384 11:37:25 -190.110126 0.000114 BFGS: 385 11:37:25 -190.110126 0.000095 BFGS: 386 11:37:25 -190.110126 0.000073 BFGS: 387 11:37:26 -190.110126 0.000047 BFGS: 388 11:37:26 -190.110126 0.000030 BFGS: 389 11:37:26 -190.110126 0.000025 BFGS: 390 11:37:26 -190.110126 0.000022 BFGS: 391 11:37:26 -190.110126 0.000017 BFGS: 392 11:37:26 -190.110126 0.000014 BFGS: 393 11:37:26 -190.110126 0.000010 BFGS: 394 11:37:26 -190.110126 0.000011 BFGS: 395 11:37:26 -190.110126 0.000009 BFGS: 396 11:37:26 -190.110126 0.000007 BFGS: 397 11:37:26 -190.110126 0.000005 BFGS: 398 11:37:26 -190.110126 0.000004 BFGS: 399 11:37:26 -190.110126 0.000003 BFGS: 400 11:37:27 -190.110126 0.000002 BFGS: 401 11:37:27 -190.110126 0.000002 BFGS: 402 11:37:27 -190.110126 0.000001 BFGS: 403 11:37:27 -190.110126 0.000001 BFGS: 404 11:37:27 -190.110126 0.000001 BFGS: 405 11:37:27 -190.110126 0.000001 BFGS: 406 11:37:27 -190.110126 0.000001 BFGS: 407 11:37:27 -190.110126 0.000001 BFGS: 408 11:37:27 -190.110126 0.000001 BFGS: 409 11:37:27 -190.110126 0.000001 BFGS: 410 11:37:27 -190.110126 0.000001 BFGS: 411 11:37:27 -190.110126 0.000001 BFGS: 412 11:37:27 -190.110126 0.000001 BFGS: 413 11:37:27 -190.110126 0.000001 BFGS: 414 11:37:27 -190.110126 0.000001 BFGS: 415 11:37:27 -190.110126 0.000001 BFGS: 416 11:37:27 -190.110126 0.000001 BFGS: 417 11:37:27 -190.110126 0.000000 BFGS: 418 11:37:28 -190.110126 0.000000 BFGS: 419 11:37:28 -190.110126 0.000000 BFGS: 420 11:37:28 -190.110126 0.000000 BFGS: 421 11:37:28 -190.110126 0.000000 BFGS: 422 11:37:28 -190.110126 0.000000 BFGS: 423 11:37:28 -190.110126 0.000000 BFGS: 424 11:37:28 -190.110126 0.000000 BFGS: 425 11:37:28 -190.110126 0.000000 BFGS: 426 11:37:28 -190.110126 0.000000 BFGS: 427 11:37:28 -190.110126 0.000000 BFGS: 428 11:37:28 -190.110126 0.000000 BFGS: 429 11:37:28 -190.110126 0.000000 BFGS: 430 11:37:28 -190.110126 0.000000 BFGS: 431 11:37:28 -190.110126 0.000000 BFGS: 432 11:37:28 -190.110126 0.000000 BFGS: 433 11:37:29 -190.110126 0.000000 BFGS: 434 11:37:29 -190.110126 0.000000 BFGS: 435 11:37:29 -190.110126 0.000000 BFGS: 436 11:37:29 -190.110126 0.000000 BFGS: 437 11:37:29 -190.110126 0.000000 BFGS: 438 11:37:29 -190.110126 0.000000 BFGS: 439 11:37:29 -190.110126 0.000000 BFGS: 440 11:37:29 -190.110126 0.000000 BFGS: 441 11:37:29 -190.110126 0.000000 BFGS: 442 11:37:29 -190.110126 0.000000 BFGS: 443 11:37:29 -190.110126 0.000000 BFGS: 444 11:37:29 -190.110126 0.000000 BFGS: 445 11:37:29 -190.110126 0.000000 BFGS: 446 11:37:29 -190.110126 0.000000 BFGS: 447 11:37:29 -190.110126 0.000000 BFGS: 448 11:37:29 -190.110126 0.000000 BFGS: 449 11:37:29 -190.110126 0.000000 BFGS: 450 11:37:29 -190.110126 0.000000 BFGS: 451 11:37:30 -190.110126 0.000000 BFGS: 452 11:37:30 -190.110126 0.000000 BFGS: 453 11:37:30 -190.110126 0.000000 BFGS: 454 11:37:30 -190.110126 0.000000 BFGS: 455 11:37:30 -190.110126 0.000000 BFGS: 456 11:37:30 -190.110126 0.000000 BFGS: 457 11:37:30 -190.110126 0.000000 BFGS: 458 11:37:30 -190.110126 0.000000 BFGS: 459 11:37:30 -190.110126 0.000000 BFGS: 460 11:37:30 -190.110126 0.000000 BFGS: 461 11:37:30 -190.110126 0.000000 BFGS: 462 11:37:30 -190.110126 0.000000 BFGS: 463 11:37:31 -190.110126 0.000000 BFGS: 464 11:37:31 -190.110126 0.000000 BFGS: 465 11:37:31 -190.110126 0.000000 BFGS: 466 11:37:31 -190.110126 0.000000 BFGS: 467 11:37:31 -190.110126 0.000000 BFGS: 468 11:37:31 -190.110126 0.000000 BFGS: 469 11:37:31 -190.110126 0.000000 BFGS: 470 11:37:31 -190.110126 0.000000 BFGS: 471 11:37:31 -190.110126 0.000000 BFGS: 472 11:37:31 -190.110126 0.000000 BFGS: 473 11:37:31 -190.110126 0.000000 BFGS: 474 11:37:31 -190.110126 0.000000 BFGS: 475 11:37:31 -190.110126 0.000000 BFGS: 476 11:37:31 -190.110126 0.000000 BFGS: 477 11:37:31 -190.110126 0.000000 BFGS: 478 11:37:31 -190.110126 0.000000 BFGS: 479 11:37:31 -190.110126 0.000000 BFGS: 480 11:37:32 -190.110126 0.000000 BFGS: 481 11:37:32 -190.110126 0.000000 BFGS: 482 11:37:32 -190.110126 0.000000 BFGS: 483 11:37:32 -190.110126 0.000000 BFGS: 484 11:37:32 -190.110126 0.000000 BFGS: 485 11:37:32 -190.110126 0.000000 BFGS: 486 11:37:32 -190.110126 0.000000 BFGS: 487 11:37:32 -190.110126 0.000000 BFGS: 488 11:37:32 -190.110126 0.000000 BFGS: 489 11:37:32 -190.110126 0.000000 BFGS: 490 11:37:32 -190.110126 0.000000 BFGS: 491 11:37:32 -190.110126 0.000000 BFGS: 492 11:37:32 -190.110126 0.000000 BFGS: 493 11:37:32 -190.110126 0.000000 BFGS: 494 11:37:32 -190.110126 0.000000 BFGS: 495 11:37:32 -190.110126 0.000000 BFGS: 496 11:37:32 -190.110126 0.000000 BFGS: 497 11:37:33 -190.110126 0.000000 BFGS: 498 11:37:33 -190.110126 0.000000 BFGS: 499 11:37:33 -190.110126 0.000000 BFGS: 500 11:37:33 -190.110126 0.000000 BFGS: 501 11:37:33 -190.110126 0.000000 BFGS: 502 11:37:33 -190.110126 0.000000 BFGS: 503 11:37:33 -190.110126 0.000000 BFGS: 504 11:37:33 -190.110126 0.000000 BFGS: 505 11:37:33 -190.110126 0.000000 BFGS: 506 11:37:33 -190.110126 0.000000 BFGS: 507 11:37:33 -190.110126 0.000000 BFGS: 508 11:37:33 -190.110126 0.000000 BFGS: 509 11:37:33 -190.110126 0.000000 BFGS: 510 11:37:33 -190.110126 0.000000 BFGS: 511 11:37:33 -190.110126 0.000000 BFGS: 512 11:37:33 -190.110126 0.000000 BFGS: 513 11:37:33 -190.110126 0.000000 BFGS: 514 11:37:33 -190.110126 0.000000 BFGS: 515 11:37:33 -190.110126 0.000000 BFGS: 516 11:37:33 -190.110126 0.000000 BFGS: 517 11:37:34 -190.110126 0.000000 BFGS: 518 11:37:34 -190.110126 0.000000 BFGS: 519 11:37:34 -190.110126 0.000000 BFGS: 520 11:37:34 -190.110126 0.000000 BFGS: 521 11:37:34 -190.110126 0.000000 BFGS: 522 11:37:34 -190.110126 0.000000 BFGS: 523 11:37:34 -190.110126 0.000000 BFGS: 524 11:37:34 -190.110126 0.000000 BFGS: 525 11:37:34 -190.110126 0.000000 BFGS: 526 11:37:34 -190.110126 0.000000 BFGS: 527 11:37:34 -190.110126 0.000000 BFGS: 528 11:37:34 -190.110126 0.000000 BFGS: 529 11:37:34 -190.110126 0.000000 BFGS: 530 11:37:34 -190.110126 0.000000 BFGS: 531 11:37:34 -190.110126 0.000000 BFGS: 532 11:37:34 -190.110126 0.000000 BFGS: 533 11:37:34 -190.110126 0.000000 BFGS: 534 11:37:34 -190.110126 0.000000 BFGS: 535 11:37:34 -190.110126 0.000000 BFGS: 536 11:37:35 -190.110126 0.000000 BFGS: 537 11:37:35 -190.110126 0.000000 Minimization converged after 537 steps. Maximum force component: 1.1520761575416455e-08 eV/Angstrom Maximum stress component: 3.9996974909370394e-10 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.72214616 0.95650639 0.45658462] [0.19107711 0.99461625 0.57395391] [0.45276665 0.32572073 0.58557026] [0.88937621 0.34099356 0.63300117] [0.15106574 0.67209803 0.64461753] [0.6199967 0.7102079 0.76198681] [0.55434894 0.93497471 0.84436671] [0.06053023 0.93603918 0.9080311 ] [0.0204203 0.40252086 0.95236306] [0.92265007 0.58942017 0.07022648] [0.90129149 0.05316119 0.09361674] [0.41949278 0.07729412 0.14834495] [0.32172256 0.26419343 0.26620837] [0.81797692 0.28363355 0.35001546] [0.28161263 0.7306751 0.31054033] [0.78779391 0.73173958 0.37420472] [0.52416594 0.38308073 0.86855597] [0.44085137 0.61355309 0.12495469] [0.17107143 0.33335714 0.10928572] [0.52659592 0.50466508 0.32260663] [0.4986143 0.97593211 0.34547555] [0.91765571 0.65102884 0.54469719] [0.87434141 0.20552953 0.52805695] [0.46780144 0.46118475 0.69051448] [0.42448714 0.01568544 0.67387424] [0.84352856 0.69078218 0.87309588] [0.17107143 0.83335714 0.10928572] [0.81554693 0.16204921 0.8959648 ]] cellpar = Cell([[4.8237901431576535, -0.06682699610626831, 1.1658757504503285], [1.8948070756330062, 6.798715449280343, 1.3139088291687782], [3.5910436340987095, 3.3029430988843944, 7.643084609522903]]) forces = [[ 6.15605689e-09 1.03007405e-09 -5.60358859e-09] [ 4.95838455e-09 8.24106205e-09 -5.41545808e-09] [-4.77572049e-09 2.61634447e-09 2.09685935e-09] [-6.99113981e-09 -3.94264261e-09 5.29556335e-09] [ 8.72965002e-09 -2.55271563e-10 -3.29836970e-09] [ 6.17647174e-09 5.59720105e-11 -1.99519164e-09] [-5.21956617e-09 2.65535143e-10 7.21657474e-09] [-6.71115456e-09 -4.70470435e-09 5.35528812e-09] [-1.21155626e-09 -8.76420679e-10 -3.72449051e-09] [-9.12478468e-10 -3.82445353e-09 -5.55510961e-10] [ 1.04012852e-08 2.66321199e-09 -1.15207616e-08] [ 6.58774761e-09 3.03115292e-09 -2.22666859e-09] [-3.53882948e-09 -1.17750077e-09 7.49413383e-10] [-8.07160163e-09 -1.63935885e-09 4.69415574e-09] [-2.94125441e-09 -6.58708635e-10 3.30006600e-09] [-1.68446919e-09 9.52591982e-11 -1.93970666e-09] [ 5.20691210e-09 3.79131920e-09 -4.75620435e-09] [-4.50403970e-10 -1.47765308e-09 4.20012313e-09] [ 1.07016430e-09 -2.68584433e-09 -2.13103276e-09] [ 5.13064250e-09 -1.33881891e-09 7.71497967e-11] [ 3.92731899e-09 2.06103892e-09 -9.38994308e-10] [-4.43472284e-09 7.96954474e-10 2.66860090e-09] [-3.40553144e-09 -1.42099952e-09 2.83347382e-09] [-4.14586065e-09 -2.95934132e-09 5.25577557e-09] [-2.02764017e-09 -1.34897156e-09 -5.05257557e-10] [-3.98122785e-10 3.58771530e-09 -1.19551527e-09] [ 1.96295859e-10 -2.28706005e-09 -1.22595734e-09] [-1.62087658e-09 2.36210368e-09 3.28966442e-09]] stress = [-3.99969749e-10 3.78683604e-10 -3.51990667e-10 1.66905400e-11 -1.76576812e-10 -2.37258870e-10] energy per atom = -6.789647343651004 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A9B5_aP28_1_18a_10a, while relaxed is A9B5_aP28_2_9i_ac4i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.