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: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== 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 18:48:57 -908.908835 7.310029 BFGS: 1 18:48:57 -913.363821 4.691133 BFGS: 2 18:48:57 -916.435838 2.188206 BFGS: 3 18:48:57 -917.806006 1.355939 BFGS: 4 18:48:57 -918.151894 1.335503 BFGS: 5 18:48:57 -918.490277 1.300030 BFGS: 6 18:48:57 -918.771887 1.268253 BFGS: 7 18:48:57 -919.014884 1.241965 BFGS: 8 18:48:57 -919.226555 1.220508 BFGS: 9 18:48:57 -919.414801 1.202544 BFGS: 10 18:48:58 -919.586012 1.186944 BFGS: 11 18:48:58 -919.745377 1.172824 BFGS: 12 18:48:59 -919.895616 1.159540 BFGS: 13 18:49:00 -920.038169 1.146609 BFGS: 14 18:49:01 -920.174627 1.133714 BFGS: 15 18:49:01 -920.306160 1.120637 BFGS: 16 18:49:01 -920.433490 1.107228 BFGS: 17 18:49:02 -920.557787 1.093366 BFGS: 18 18:49:03 -920.679166 1.078977 BFGS: 19 18:49:03 -920.797764 1.064027 BFGS: 20 18:49:04 -920.914191 1.048482 BFGS: 21 18:49:05 -921.028301 1.032325 BFGS: 22 18:49:05 -921.140763 1.015555 BFGS: 23 18:49:06 -921.251936 0.998174 BFGS: 24 18:49:06 -921.361455 0.980177 BFGS: 25 18:49:07 -921.469311 0.961563 BFGS: 26 18:49:07 -921.575127 0.942354 BFGS: 27 18:49:08 -921.679781 0.922574 BFGS: 28 18:49:09 -921.783316 0.902190 BFGS: 29 18:49:10 -921.885407 0.881226 BFGS: 30 18:49:10 -921.985733 0.859695 BFGS: 31 18:49:11 -922.083948 0.837564 BFGS: 32 18:49:11 -922.180679 0.814865 BFGS: 33 18:49:12 -922.275739 0.791627 BFGS: 34 18:49:13 -922.368969 0.767824 BFGS: 35 18:49:14 -922.460394 0.743475 BFGS: 36 18:49:14 -922.550036 0.718597 BFGS: 37 18:49:15 -922.637742 0.693204 BFGS: 38 18:49:16 -922.724838 0.667343 BFGS: 39 18:49:16 -922.809166 0.640927 BFGS: 40 18:49:17 -922.891146 0.613987 BFGS: 41 18:49:18 -922.971672 0.586600 BFGS: 42 18:49:18 -923.049286 0.558657 BFGS: 43 18:49:19 -923.126492 0.530240 BFGS: 44 18:49:19 -923.199922 0.510108 BFGS: 45 18:49:21 -923.271299 0.493937 BFGS: 46 18:49:22 -923.340136 0.476263 BFGS: 47 18:49:22 -923.406486 0.457064 BFGS: 48 18:49:23 -923.470669 0.436305 BFGS: 49 18:49:23 -923.532462 0.413953 BFGS: 50 18:49:24 -923.591290 0.389945 BFGS: 51 18:49:24 -923.647527 0.364225 BFGS: 52 18:49:24 -923.700538 0.336721 BFGS: 53 18:49:25 -923.750511 0.307334 BFGS: 54 18:49:26 -923.796598 0.275932 BFGS: 55 18:49:27 -923.839823 0.242349 BFGS: 56 18:49:27 -923.879490 0.206363 BFGS: 57 18:49:28 -923.915780 0.175756 BFGS: 58 18:49:28 -923.948746 0.160520 BFGS: 59 18:49:29 -923.976800 0.152344 BFGS: 60 18:49:29 -924.001202 0.159799 BFGS: 61 18:49:30 -924.019518 0.173403 BFGS: 62 18:49:31 -924.028010 0.170124 BFGS: 63 18:49:31 -924.035831 0.143117 BFGS: 64 18:49:32 -924.033819 0.116327 BFGS: 65 18:49:33 -924.030494 0.101073 BFGS: 66 18:49:34 -924.030410 0.104898 BFGS: 67 18:49:35 -924.033550 0.104576 BFGS: 68 18:49:35 -924.041054 0.094698 BFGS: 69 18:49:36 -924.051065 0.104183 BFGS: 70 18:49:37 -924.058166 0.113011 BFGS: 71 18:49:37 -924.062022 0.117340 BFGS: 72 18:49:37 -924.066435 0.118759 BFGS: 73 18:49:38 -924.072089 0.113316 BFGS: 74 18:49:39 -924.076552 0.098441 BFGS: 75 18:49:40 -924.079113 0.080894 BFGS: 76 18:49:41 -924.079585 0.074669 BFGS: 77 18:49:42 -924.079423 0.068206 BFGS: 78 18:49:42 -924.078609 0.068737 BFGS: 79 18:49:42 -924.079102 0.065546 BFGS: 80 18:49:43 -924.081454 0.058752 BFGS: 81 18:49:44 -924.083930 0.048123 BFGS: 82 18:49:45 -924.086076 0.033005 BFGS: 83 18:49:46 -924.087358 0.026935 BFGS: 84 18:49:46 -924.087968 0.028938 BFGS: 85 18:49:47 -924.087488 0.032258 BFGS: 86 18:49:48 -924.086742 0.025520 BFGS: 87 18:49:49 -924.086370 0.020048 BFGS: 88 18:49:49 -924.086602 0.022643 BFGS: 89 18:49:50 -924.087276 0.023962 BFGS: 90 18:49:51 -924.088261 0.021967 BFGS: 91 18:49:52 -924.089123 0.018315 BFGS: 92 18:49:53 -924.089640 0.017374 BFGS: 93 18:49:53 -924.089589 0.014468 BFGS: 94 18:49:54 -924.089327 0.013449 BFGS: 95 18:49:55 -924.089157 0.013549 BFGS: 96 18:49:55 -924.089463 0.013015 BFGS: 97 18:49:56 -924.089732 0.011837 BFGS: 98 18:49:57 -924.090094 0.010499 BFGS: 99 18:49:57 -924.090444 0.009167 BFGS: 100 18:49:58 -924.090744 0.007806 BFGS: 101 18:49:58 -924.090883 0.007681 BFGS: 102 18:49:59 -924.090864 0.008582 BFGS: 103 18:49:59 -924.090710 0.008159 BFGS: 104 18:50:00 -924.090660 0.009131 BFGS: 105 18:50:00 -924.090784 0.010233 BFGS: 106 18:50:00 -924.091216 0.011213 BFGS: 107 18:50:00 -924.091742 0.009162 BFGS: 108 18:50:01 -924.092169 0.008012 BFGS: 109 18:50:01 -924.092390 0.005914 BFGS: 110 18:50:02 -924.092370 0.005519 BFGS: 111 18:50:02 -924.092291 0.005008 BFGS: 112 18:50:03 -924.092226 0.004659 BFGS: 113 18:50:03 -924.092211 0.004553 BFGS: 114 18:50:03 -924.092267 0.004625 BFGS: 115 18:50:04 -924.092342 0.004707 BFGS: 116 18:50:04 -924.092382 0.004668 BFGS: 117 18:50:05 -924.092401 0.004395 BFGS: 118 18:50:06 -924.092369 0.004163 BFGS: 119 18:50:06 -924.092334 0.004506 BFGS: 120 18:50:06 -924.092323 0.004247 BFGS: 121 18:50:07 -924.092366 0.003971 BFGS: 122 18:50:07 -924.092464 0.003068 BFGS: 123 18:50:07 -924.092609 0.002461 BFGS: 124 18:50:08 -924.092713 0.002595 BFGS: 125 18:50:09 -924.092745 0.002348 BFGS: 126 18:50:09 -924.092699 0.001936 BFGS: 127 18:50:10 -924.092621 0.002148 BFGS: 128 18:50:10 -924.092565 0.001513 BFGS: 129 18:50:11 -924.092561 0.000839 BFGS: 130 18:50:11 -924.092568 0.000441 BFGS: 131 18:50:12 -924.092591 0.000299 BFGS: 132 18:50:12 -924.092610 0.000246 BFGS: 133 18:50:13 -924.092610 0.000231 BFGS: 134 18:50:13 -924.092595 0.000180 BFGS: 135 18:50:13 -924.092597 0.000127 BFGS: 136 18:50:14 -924.092598 0.000083 BFGS: 137 18:50:14 -924.092602 0.000042 BFGS: 138 18:50:14 -924.092594 0.000037 BFGS: 139 18:50:14 -924.092589 0.000039 BFGS: 140 18:50:15 -924.092593 0.000039 BFGS: 141 18:50:16 -924.092584 0.000040 BFGS: 142 18:50:16 -924.092589 0.000039 BFGS: 143 18:50:17 -924.092592 0.000038 BFGS: 144 18:50:17 -924.092585 0.000040 BFGS: 145 18:50:18 -924.092594 0.000051 BFGS: 146 18:50:18 -924.092590 0.000055 BFGS: 147 18:50:19 -924.092599 0.000041 BFGS: 148 18:50:19 -924.092602 0.000035 BFGS: 149 18:50:19 -924.092605 0.000021 BFGS: 150 18:50:20 -924.092597 0.000011 BFGS: 151 18:50:21 -924.092595 0.000005 BFGS: 152 18:50:21 -924.092594 0.000002 BFGS: 153 18:50:22 -924.092592 0.000002 BFGS: 154 18:50:23 -924.092597 0.000002 BFGS: 155 18:50:24 -924.092599 0.000001 BFGS: 156 18:50:25 -924.092586 0.000002 BFGS: 157 18:50:26 -924.092592 0.000001 BFGS: 158 18:50:26 -924.092604 0.000002 BFGS: 159 18:50:27 -924.092595 0.000001 BFGS: 160 18:50:28 -924.092597 0.000003 BFGS: 161 18:50:29 -924.092594 0.000001 BFGS: 162 18:50:29 -924.092605 0.000002 BFGS: 163 18:50:30 -924.092594 0.000001 BFGS: 164 18:50:31 -924.092592 0.000002 BFGS: 165 18:50:32 -924.092586 0.000001 BFGS: 166 18:50:34 -924.092589 0.000003 BFGS: 167 18:50:35 -924.092590 0.000001 BFGS: 168 18:50:36 -924.092606 0.000002 BFGS: 169 18:50:36 -924.092592 0.000001 BFGS: 170 18:50:36 -924.092594 0.000004 BFGS: 171 18:50:37 -924.092592 0.000001 BFGS: 172 18:50:38 -924.092587 0.000001 BFGS: 173 18:50:39 -924.092592 0.000001 BFGS: 174 18:50:40 -924.092594 0.000001 BFGS: 175 18:50:40 -924.092588 0.000001 BFGS: 176 18:50:41 -924.092592 0.000001 BFGS: 177 18:50:41 -924.092589 0.000001 BFGS: 178 18:50:41 -924.092591 0.000001 BFGS: 179 18:50:42 -924.092582 0.000001 BFGS: 180 18:50:42 -924.092600 0.000001 BFGS: 181 18:50:42 -924.092597 0.000001 BFGS: 182 18:50:42 -924.092586 0.000001 BFGS: 183 18:50:43 -924.092591 0.000000 BFGS: 184 18:50:43 -924.092600 0.000001 BFGS: 185 18:50:44 -924.092591 0.000001 BFGS: 186 18:50:44 -924.092598 0.000001 BFGS: 187 18:50:45 -924.092599 0.000001 BFGS: 188 18:50:46 -924.092579 0.000001 BFGS: 189 18:50:46 -924.092592 0.000001 BFGS: 190 18:50:47 -924.092593 0.000001 BFGS: 191 18:50:47 -924.092591 0.000001 BFGS: 192 18:50:47 -924.092587 0.000001 BFGS: 193 18:50:47 -924.092595 0.000001 BFGS: 194 18:50:48 -924.092603 0.000002 BFGS: 195 18:50:48 -924.092595 0.000001 BFGS: 196 18:50:48 -924.092595 0.000001 BFGS: 197 18:50:49 -924.092585 0.000001 BFGS: 198 18:50:49 -924.092599 0.000004 BFGS: 199 18:50:49 -924.092594 0.000001 BFGS: 200 18:50:50 -924.092593 0.000001 BFGS: 201 18:50:50 -924.092595 0.000001 BFGS: 202 18:50:50 -924.092593 0.000001 BFGS: 203 18:50:51 -924.092598 0.000001 BFGS: 204 18:50:52 -924.092593 0.000002 BFGS: 205 18:50:52 -924.092590 0.000001 BFGS: 206 18:50:53 -924.092596 0.000002 BFGS: 207 18:50:54 -924.092594 0.000000 BFGS: 208 18:50:55 -924.092587 0.000001 BFGS: 209 18:50:55 -924.092595 0.000001 BFGS: 210 18:50:56 -924.092597 0.000001 BFGS: 211 18:50:57 -924.092587 0.000001 BFGS: 212 18:50:57 -924.092594 0.000001 BFGS: 213 18:50:57 -924.092596 0.000000 BFGS: 214 18:50:58 -924.092591 0.000001 BFGS: 215 18:50:59 -924.092594 0.000001 BFGS: 216 18:51:00 -924.092594 0.000001 BFGS: 217 18:51:02 -924.092598 0.000000 BFGS: 218 18:51:03 -924.092588 0.000001 BFGS: 219 18:51:04 -924.092591 0.000001 BFGS: 220 18:51:05 -924.092593 0.000001 BFGS: 221 18:51:05 -924.092591 0.000001 BFGS: 222 18:51:06 -924.092601 0.000001 BFGS: 223 18:51:07 -924.092592 0.000001 BFGS: 224 18:51:07 -924.092601 0.000002 BFGS: 225 18:51:08 -924.092593 0.000001 BFGS: 226 18:51:08 -924.092595 0.000001 BFGS: 227 18:51:10 -924.092588 0.000001 BFGS: 228 18:51:12 -924.092595 0.000001 BFGS: 229 18:51:12 -924.092598 0.000001 BFGS: 230 18:51:12 -924.092597 0.000001 BFGS: 231 18:51:13 -924.092592 0.000001 BFGS: 232 18:51:14 -924.092585 0.000002 BFGS: 233 18:51:15 -924.092592 0.000001 BFGS: 234 18:51:15 -924.092596 0.000001 BFGS: 235 18:51:16 -924.092588 0.000001 BFGS: 236 18:51:17 -924.092616 0.000001 BFGS: 237 18:51:19 -924.092592 0.000001 BFGS: 238 18:51:20 -924.092594 0.000001 BFGS: 239 18:51:21 -924.092591 0.000001 BFGS: 240 18:51:21 -924.092591 0.000002 BFGS: 241 18:51:22 -924.092593 0.000001 BFGS: 242 18:51:23 -924.092601 0.000001 BFGS: 243 18:51:23 -924.092592 0.000001 BFGS: 244 18:51:23 -924.092604 0.000001 BFGS: 245 18:51:24 -924.092591 0.000001 BFGS: 246 18:51:25 -924.092585 0.000009 BFGS: 247 18:51:26 -924.092587 0.000001 BFGS: 248 18:51:26 -924.092586 0.000001 BFGS: 249 18:51:27 -924.092597 0.000001 BFGS: 250 18:51:28 -924.092592 0.000001 BFGS: 251 18:51:29 -924.092592 0.000001 BFGS: 252 18:51:31 -924.092593 0.000001 BFGS: 253 18:51:32 -924.092594 0.000001 BFGS: 254 18:51:32 -924.092595 0.000001 BFGS: 255 18:51:33 -924.092588 0.000001 BFGS: 256 18:51:35 -924.092596 0.000001 BFGS: 257 18:51:36 -924.092596 0.000000 BFGS: 258 18:51:37 -924.092597 0.000001 BFGS: 259 18:51:37 -924.092588 0.000001 BFGS: 260 18:51:38 -924.092597 0.000001 BFGS: 261 18:51:38 -924.092602 0.000001 BFGS: 262 18:51:39 -924.092583 0.000001 BFGS: 263 18:51:40 -924.092590 0.000001 BFGS: 264 18:51:41 -924.092589 0.000001 BFGS: 265 18:51:41 -924.092597 0.000001 BFGS: 266 18:51:43 -924.092601 0.000002 BFGS: 267 18:51:44 -924.092595 0.000001 BFGS: 268 18:51:45 -924.092590 0.000001 BFGS: 269 18:51:47 -924.092590 0.000001 BFGS: 270 18:51:47 -924.092591 0.000001 BFGS: 271 18:51:48 -924.092598 0.000000 BFGS: 272 18:51:48 -924.092587 0.000000 BFGS: 273 18:51:50 -924.092596 0.000000 BFGS: 274 18:51:50 -924.092598 0.000000 BFGS: 275 18:51:51 -924.092592 0.000001 BFGS: 276 18:51:51 -924.092593 0.000000 BFGS: 277 18:51:52 -924.092587 0.000001 BFGS: 278 18:51:52 -924.092596 0.000000 BFGS: 279 18:51:53 -924.092591 0.000001 BFGS: 280 18:51:53 -924.092590 0.000000 BFGS: 281 18:51:54 -924.092601 0.000001 BFGS: 282 18:51:54 -924.092595 0.000000 BFGS: 283 18:51:55 -924.092592 0.000001 BFGS: 284 18:51:55 -924.092590 0.000001 BFGS: 285 18:51:56 -924.092582 0.000001 BFGS: 286 18:51:56 -924.092593 0.000001 BFGS: 287 18:51:57 -924.092601 0.000001 BFGS: 288 18:51:59 -924.092591 0.000001 BFGS: 289 18:51:59 -924.092583 0.000001 BFGS: 290 18:52:00 -924.092595 0.000001 BFGS: 291 18:52:01 -924.092586 0.000002 BFGS: 292 18:52:02 -924.092597 0.000001 BFGS: 293 18:52:02 -924.092582 0.000001 BFGS: 294 18:52:02 -924.092592 0.000001 BFGS: 295 18:52:02 -924.092598 0.000001 BFGS: 296 18:52:03 -924.092589 0.000001 BFGS: 297 18:52:03 -924.092590 0.000005 BFGS: 298 18:52:03 -924.092592 0.000001 BFGS: 299 18:52:03 -924.092596 0.000001 BFGS: 300 18:52:04 -924.092597 0.000001 BFGS: 301 18:52:05 -924.092585 0.000001 BFGS: 302 18:52:05 -924.092597 0.000000 BFGS: 303 18:52:06 -924.092594 0.000001 BFGS: 304 18:52:07 -924.092591 0.000001 BFGS: 305 18:52:08 -924.092596 0.000000 BFGS: 306 18:52:09 -924.092586 0.000000 BFGS: 307 18:52:10 -924.092603 0.000001 BFGS: 308 18:52:10 -924.092599 0.000000 BFGS: 309 18:52:11 -924.092599 0.000001 BFGS: 310 18:52:12 -924.092586 0.000000 BFGS: 311 18:52:12 -924.092597 0.000000 BFGS: 312 18:52:13 -924.092591 0.000000 BFGS: 313 18:52:13 -924.092595 0.000000 BFGS: 314 18:52:14 -924.092590 0.000001 BFGS: 315 18:52:14 -924.092595 0.000001 BFGS: 316 18:52:15 -924.092598 0.000000 BFGS: 317 18:52:15 -924.092586 0.000000 BFGS: 318 18:52:17 -924.092602 0.000001 BFGS: 319 18:52:18 -924.092599 0.000001 BFGS: 320 18:52:18 -924.092590 0.000000 BFGS: 321 18:52:19 -924.092587 0.000001 BFGS: 322 18:52:20 -924.092593 0.000001 BFGS: 323 18:52:20 -924.092599 0.000000 BFGS: 324 18:52:21 -924.092589 0.000001 BFGS: 325 18:52:21 -924.092602 0.000001 BFGS: 326 18:52:22 -924.092585 0.000000 BFGS: 327 18:52:23 -924.092597 0.000000 BFGS: 328 18:52:24 -924.092587 0.000001 BFGS: 329 18:52:24 -924.092603 0.000001 BFGS: 330 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0.000000 BFGS: 9887 19:46:17 -924.092600 0.000001 BFGS: 9888 19:46:18 -924.092591 0.000000 BFGS: 9889 19:46:18 -924.092593 0.000000 BFGS: 9890 19:46:18 -924.092595 0.000000 BFGS: 9891 19:46:19 -924.092585 0.000000 BFGS: 9892 19:46:20 -924.092600 0.000001 BFGS: 9893 19:46:20 -924.092589 0.000001 BFGS: 9894 19:46:21 -924.092593 0.000001 BFGS: 9895 19:46:21 -924.092588 0.000001 BFGS: 9896 19:46:21 -924.092593 0.000000 BFGS: 9897 19:46:21 -924.092597 0.000000 BFGS: 9898 19:46:22 -924.092587 0.000001 BFGS: 9899 19:46:22 -924.092600 0.000001 BFGS: 9900 19:46:22 -924.092588 0.000001 BFGS: 9901 19:46:22 -924.092592 0.000000 BFGS: 9902 19:46:22 -924.092599 0.000000 BFGS: 9903 19:46:22 -924.092585 0.000000 BFGS: 9904 19:46:22 -924.092599 0.000001 BFGS: 9905 19:46:23 -924.092587 0.000001 BFGS: 9906 19:46:23 -924.092598 0.000000 BFGS: 9907 19:46:24 -924.092593 0.000000 BFGS: 9908 19:46:25 -924.092588 0.000000 BFGS: 9909 19:46:26 -924.092594 0.000000 BFGS: 9910 19:46:26 -924.092592 0.000001 BFGS: 9911 19:46:27 -924.092598 0.000001 BFGS: 9912 19:46:27 -924.092597 0.000001 BFGS: 9913 19:46:28 -924.092583 0.000000 BFGS: 9914 19:46:28 -924.092596 0.000000 BFGS: 9915 19:46:28 -924.092588 0.000000 BFGS: 9916 19:46:28 -924.092593 0.000000 BFGS: 9917 19:46:29 -924.092589 0.000000 BFGS: 9918 19:46:30 -924.092596 0.000001 BFGS: 9919 19:46:31 -924.092592 0.000000 BFGS: 9920 19:46:31 -924.092597 0.000001 BFGS: 9921 19:46:31 -924.092586 0.000000 BFGS: 9922 19:46:32 -924.092594 0.000000 BFGS: 9923 19:46:32 -924.092597 0.000000 BFGS: 9924 19:46:32 -924.092590 0.000001 BFGS: 9925 19:46:33 -924.092601 0.000001 BFGS: 9926 19:46:33 -924.092582 0.000000 BFGS: 9927 19:46:33 -924.092597 0.000000 BFGS: 9928 19:46:34 -924.092595 0.000000 BFGS: 9929 19:46:34 -924.092589 0.000000 BFGS: 9930 19:46:35 -924.092595 0.000000 BFGS: 9931 19:46:35 -924.092594 0.000000 BFGS: 9932 19:46:35 -924.092587 0.000001 BFGS: 9933 19:46:36 -924.092599 0.000001 BFGS: 9934 19:46:36 -924.092588 0.000000 BFGS: 9935 19:46:36 -924.092594 0.000000 BFGS: 9936 19:46:36 -924.092590 0.000000 BFGS: 9937 19:46:37 -924.092594 0.000000 BFGS: 9938 19:46:37 -924.092595 0.000000 BFGS: 9939 19:46:37 -924.092591 0.000001 BFGS: 9940 19:46:37 -924.092600 0.000001 BFGS: 9941 19:46:37 -924.092583 0.000001 BFGS: 9942 19:46:38 -924.092596 0.000000 BFGS: 9943 19:46:38 -924.092591 0.000000 BFGS: 9944 19:46:38 -924.092592 0.000000 BFGS: 9945 19:46:38 -924.092598 0.000000 BFGS: 9946 19:46:38 -924.092592 0.000001 BFGS: 9947 19:46:38 -924.092596 0.000000 BFGS: 9948 19:46:38 -924.092587 0.000000 BFGS: 9949 19:46:38 -924.092597 0.000000 BFGS: 9950 19:46:39 -924.092583 0.000000 BFGS: 9951 19:46:39 -924.092597 0.000000 BFGS: 9952 19:46:39 -924.092598 0.000001 BFGS: 9953 19:46:39 -924.092586 0.000001 BFGS: 9954 19:46:39 -924.092598 0.000000 BFGS: 9955 19:46:40 -924.092585 0.000000 BFGS: 9956 19:46:40 -924.092603 0.000001 BFGS: 9957 19:46:41 -924.092586 0.000001 BFGS: 9958 19:46:41 -924.092597 0.000000 BFGS: 9959 19:46:41 -924.092596 0.000001 BFGS: 9960 19:46:41 -924.092587 0.000001 BFGS: 9961 19:46:41 -924.092595 0.000000 BFGS: 9962 19:46:42 -924.092594 0.000001 BFGS: 9963 19:46:42 -924.092593 0.000001 BFGS: 9964 19:46:42 -924.092589 0.000001 BFGS: 9965 19:46:43 -924.092592 0.000000 BFGS: 9966 19:46:43 -924.092590 0.000000 BFGS: 9967 19:46:43 -924.092594 0.000000 BFGS: 9968 19:46:43 -924.092597 0.000001 BFGS: 9969 19:46:43 -924.092601 0.000001 BFGS: 9970 19:46:44 -924.092582 0.000000 BFGS: 9971 19:46:44 -924.092600 0.000000 BFGS: 9972 19:46:44 -924.092583 0.000000 BFGS: 9973 19:46:44 -924.092602 0.000001 BFGS: 9974 19:46:44 -924.092584 0.000001 BFGS: 9975 19:46:44 -924.092599 0.000000 BFGS: 9976 19:46:44 -924.092595 0.000000 BFGS: 9977 19:46:45 -924.092585 0.000001 BFGS: 9978 19:46:45 -924.092597 0.000000 BFGS: 9979 19:46:45 -924.092589 0.000000 BFGS: 9980 19:46:46 -924.092593 0.000001 BFGS: 9981 19:46:46 -924.092594 0.000001 BFGS: 9982 19:46:46 -924.092593 0.000001 BFGS: 9983 19:46:47 -924.092597 0.000000 BFGS: 9984 19:46:47 -924.092586 0.000000 BFGS: 9985 19:46:48 -924.092595 0.000000 BFGS: 9986 19:46:48 -924.092587 0.000000 BFGS: 9987 19:46:48 -924.092596 0.000001 BFGS: 9988 19:46:48 -924.092592 0.000000 BFGS: 9989 19:46:49 -924.092598 0.000001 BFGS: 9990 19:46:49 -924.092595 0.000000 BFGS: 9991 19:46:49 -924.092584 0.000001 BFGS: 9992 19:46:49 -924.092599 0.000000 BFGS: 9993 19:46:49 -924.092586 0.000000 BFGS: 9994 19:46:49 -924.092598 0.000001 BFGS: 9995 19:46:49 -924.092591 0.000000 BFGS: 9996 19:46:50 -924.092592 0.000000 BFGS: 9997 19:46:50 -924.092597 0.000000 BFGS: 9998 19:46:50 -924.092585 0.000000 BFGS: 9999 19:46:50 -924.092601 0.000001 BFGS: 10000 19:46:51 -924.092584 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.135296008614567e-07 eV/Angstrom Maximum stress component: 2.9460191274169952e-08 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 = [[7.15070823e-02 0.00000000e+00 9.65585399e-01] [9.28492918e-01 0.00000000e+00 3.44146008e-02] [5.71507082e-01 5.00000000e-01 9.65585399e-01] [4.28492918e-01 5.00000000e-01 3.44146008e-02] [3.68449414e-01 0.00000000e+00 1.24876085e-01] [6.31550586e-01 0.00000000e+00 8.75123915e-01] [8.68449414e-01 5.00000000e-01 1.24876085e-01] [1.31550586e-01 5.00000000e-01 8.75123915e-01] [5.09465815e-01 3.83244424e-32 2.83761490e-01] [4.90534185e-01 1.66628010e-32 7.16238510e-01] [9.46581511e-03 5.00000000e-01 2.83761490e-01] [9.90534185e-01 5.00000000e-01 7.16238510e-01] [4.99278517e-01 9.16454057e-33 4.45020395e-01] [5.00721483e-01 0.00000000e+00 5.54979605e-01] [9.99278517e-01 5.00000000e-01 4.45020395e-01] [7.21482515e-04 5.00000000e-01 5.54979605e-01] [7.98859982e-01 7.16500444e-32 4.77490026e-01] [2.01140018e-01 6.16523638e-32 5.22509974e-01] [2.98859982e-01 5.00000000e-01 4.77490026e-01] [7.01140018e-01 5.00000000e-01 5.22509974e-01] [7.68318415e-01 0.00000000e+00 6.21333252e-01] [2.31681585e-01 0.00000000e+00 3.78666748e-01] [2.68318415e-01 5.00000000e-01 6.21333252e-01] [7.31681585e-01 5.00000000e-01 3.78666748e-01] [6.77886634e-02 9.91436661e-32 6.61049756e-01] [9.32211337e-01 3.74913023e-33 3.38950244e-01] [5.67788663e-01 5.00000000e-01 6.61049756e-01] [4.32211337e-01 5.00000000e-01 3.38950244e-01] [7.66547157e-01 1.48298929e-31 7.30654328e-01] [2.33452843e-01 2.12450713e-32 2.69345672e-01] [2.66547157e-01 5.00000000e-01 7.30654328e-01] [7.33452843e-01 5.00000000e-01 2.69345672e-01] [8.74647623e-01 0.00000000e+00 8.58044199e-01] [1.25352377e-01 1.24971008e-33 1.41955801e-01] [3.74647623e-01 5.00000000e-01 8.58044199e-01] [6.25352377e-01 5.00000000e-01 1.41955801e-01] [1.09827002e-01 0.00000000e+00 7.96155797e-01] [8.90172998e-01 5.24878232e-32 2.03844203e-01] [6.09827002e-01 5.00000000e-01 7.96155797e-01] [3.90172998e-01 5.00000000e-01 2.03844203e-01] [3.03102458e-01 7.49826046e-32 9.32141043e-01] [6.96897542e-01 0.00000000e+00 6.78589570e-02] [8.03102458e-01 5.00000000e-01 9.32141043e-01] [1.96897542e-01 5.00000000e-01 6.78589570e-02] [8.41438266e-02 1.49965209e-32 8.82664121e-01] [9.15856173e-01 1.58296610e-32 1.17335879e-01] [5.84143827e-01 5.00000000e-01 8.82664121e-01] [4.15856173e-01 5.00000000e-01 1.17335879e-01] [9.25597021e-01 3.16593220e-32 7.01795049e-01] [7.44029786e-02 1.41633809e-32 2.98204951e-01] [4.25597021e-01 5.00000000e-01 7.01795049e-01] [5.74402979e-01 5.00000000e-01 2.98204951e-01] [5.96939149e-01 8.91459855e-32 6.43308770e-01] [4.03060851e-01 5.99860837e-32 3.56691230e-01] [9.69391488e-02 5.00000000e-01 6.43308770e-01] [9.03060851e-01 5.00000000e-01 3.56691230e-01] [6.66564929e-01 3.83244424e-32 5.25954889e-01] [3.33435071e-01 0.00000000e+00 4.74045111e-01] [1.66564929e-01 5.00000000e-01 5.25954889e-01] [8.33435071e-01 5.00000000e-01 4.74045111e-01] [3.18228743e-01 0.00000000e+00 2.07471629e-01] [6.81771257e-01 2.14950133e-31 7.92528371e-01] [8.18228743e-01 5.00000000e-01 2.07471629e-01] [1.81771257e-01 5.00000000e-01 7.92528371e-01] [1.42779493e-01 1.34343833e-32 5.73154098e-02] [8.57220507e-01 7.83151648e-32 9.42684590e-01] [6.42779493e-01 5.00000000e-01 5.73154098e-02] [3.57220507e-01 5.00000000e-01 9.42684590e-01]] cellpar = Cell([[9.838752111002455, -7.944993160183192e-18, 0.06853475987254345], [-3.0348582357687624e-18, 3.6986433501780205, -7.289192442772107e-18], [-8.86291264227437, -3.366219300471922e-17, 20.746854928896283]]) forces = [[ 1.65459129e-08 -4.02525695e-26 1.38238204e-08] [-1.65459129e-08 4.02525695e-26 -1.38238204e-08] [ 1.65459129e-08 -4.02525695e-26 1.38238204e-08] [-1.65459129e-08 4.02525695e-26 -1.38238204e-08] [ 1.06501851e-07 -3.01762573e-25 1.10730986e-07] [-1.06501851e-07 3.01762573e-25 -1.10730986e-07] [ 1.06501851e-07 -3.01762573e-25 1.10730986e-07] [-1.06501851e-07 3.01762573e-25 -1.10730986e-07] [ 1.37469444e-07 -6.88663356e-26 -2.05258838e-08] [-1.37469444e-07 6.88663356e-26 2.05258838e-08] [ 1.37469444e-07 -6.88663356e-26 -2.05258838e-08] [-1.37469444e-07 6.88663356e-26 2.05258838e-08] [-1.80316186e-08 1.12711840e-25 -5.01604923e-08] [ 1.80316186e-08 -1.12711840e-25 5.01604923e-08] [-1.80316186e-08 1.12711840e-25 -5.01604923e-08] [ 1.80316186e-08 -1.12711840e-25 5.01604923e-08] [-1.44163934e-07 3.48309932e-25 -1.19218274e-07] [ 1.44163934e-07 -3.48309932e-25 1.19218274e-07] [-1.44163934e-07 3.48309932e-25 -1.19218274e-07] [ 1.44163934e-07 -3.48309932e-25 1.19218274e-07] [-9.57908735e-08 9.51247108e-26 -9.72678869e-09] [ 9.57908735e-08 -9.51247108e-26 9.72678869e-09] [-9.57908735e-08 9.51247108e-26 -9.72678869e-09] [ 9.57908735e-08 -9.51247108e-26 9.72678869e-09] [ 5.24809797e-08 -1.53031833e-25 5.67733756e-08] [-5.24809797e-08 1.53031833e-25 -5.67733756e-08] [ 5.24809797e-08 -1.53031833e-25 5.67733756e-08] [-5.24809797e-08 1.53031833e-25 -5.67733756e-08] [ 1.10372033e-07 -7.42699600e-26 -6.80525851e-09] [-1.10372033e-07 7.42699600e-26 6.80525851e-09] [ 1.10372033e-07 -7.42699600e-26 -6.80525851e-09] [-1.10372033e-07 7.42699600e-26 6.80525851e-09] [ 4.00440017e-08 3.47323951e-27 -1.79758916e-08] [-4.00440017e-08 -3.47323951e-27 1.79758916e-08] [ 4.00440017e-08 3.47323951e-27 -1.79758916e-08] [-4.00440017e-08 -3.47323951e-27 1.79758916e-08] [ 4.49541801e-09 6.88553078e-27 -5.32931200e-09] [-4.49541801e-09 -6.88553078e-27 5.32931200e-09] [ 4.49541801e-09 6.88553078e-27 -5.32931200e-09] [-4.49541801e-09 -6.88553078e-27 5.32931200e-09] [ 1.04369429e-07 -2.85183961e-25 1.03142591e-07] [-1.04369429e-07 2.85183961e-25 -1.03142591e-07] [ 1.04369429e-07 -2.85183961e-25 1.03142591e-07] [-1.04369429e-07 2.85183961e-25 -1.03142591e-07] [ 1.09059109e-07 -9.61904546e-26 4.90058438e-09] [-1.09059109e-07 9.61904546e-26 -4.90058438e-09] [ 1.09059109e-07 -9.61904546e-26 4.90058438e-09] [-1.09059109e-07 9.61904546e-26 -4.90058438e-09] [-1.77338626e-08 3.28283732e-26 -9.55840253e-09] [ 1.77338626e-08 -3.28283732e-26 9.55840253e-09] [-1.77338626e-08 3.28283732e-26 -9.55840253e-09] [ 1.77338626e-08 -3.28283732e-26 9.55840253e-09] [-2.55866231e-07 -1.11632983e-24 6.72622909e-07] [ 2.55866231e-07 1.11632983e-24 -6.72622909e-07] [-2.55866231e-07 -1.11632983e-24 6.72622909e-07] [ 2.55866231e-07 1.11632983e-24 -6.72622909e-07] [ 1.83965632e-07 4.09793799e-25 -2.83351259e-07] [-1.83965632e-07 -4.09793799e-25 2.83351259e-07] [ 1.83965632e-07 4.09793799e-25 -2.83351259e-07] [-1.83965632e-07 -4.09793799e-25 2.83351259e-07] [-2.92493275e-08 -1.37647562e-24 7.13529601e-07] [ 2.92493275e-08 1.37647562e-24 -7.13529601e-07] [-2.92493275e-08 -1.37647562e-24 7.13529601e-07] [ 2.92493275e-08 1.37647562e-24 -7.13529601e-07] [ 1.31623963e-07 9.32374785e-25 -5.28567903e-07] [-1.31623963e-07 -9.32374785e-25 5.28567903e-07] [ 1.31623963e-07 9.32374785e-25 -5.28567903e-07] [-1.31623963e-07 -9.32374785e-25 5.28567903e-07]] stress = [-6.97430884e-09 -2.94601913e-08 -2.27535156e-09 1.34145476e-27 -4.78159267e-10 -2.95478762e-27] energy per atom = -13.589596823752284 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0