element(s): ['O', 'Ti'] AFLOW prototype label: A5B3_mC32_12_5i_3i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['10.1217', '0.38359169', '1.4395902', '135', '0.038526907', '0.2643734', '0.82665039', '0.87914359', '0.56785249', '0.61169687', '0.61008107', '0.92442243', '0.25161229', '0.56166863', '0.43908321', '0.24570297', '0.92189657', '0.059019754', '0.30035526', '0.4359548'] Parameter values for parameter set 1: ['9.9021', '0.39211884', '0.97456095', '88.3345', '0.32222634', '0.060025239', '0.76336538', '0.24441305', '0.41094947', '0.34438608', '0.04711145', '0.15702864', '0.13497448', '0.44172838', '0.87400951', '0.043482899', '0.22236297', '0.26547103', '0.94622108', '0.36770786'] Parameter values for parameter set 2: ['10.2754', '0.38200946', '0.93255737', '89.2028', '0.23420874', '0.75166158', '0.044270641', '0.15390744', '0.11933653', '0.43332924', '0.31653263', '0.063396171', '0.40416166', '0.34867564', '0.77667883', '0.73651085', '0.13607711', '0.95252503', '0.062119092', '0.63318453'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.03852691 0. 0.2643734 ] [0.82665039 0. 0.87914359] [0.56785249 0. 0.61169687] [0.61008107 0. 0.92442243] [0.25161229 0. 0.56166863] [0.43908321 0. 0.24570297] [0.92189657 0. 0.05901975] [0.30035526 0. 0.4359548 ]] spacegroup = 12 cell = [[10.1217, 0, 0], [0, 3.8826, 0], [-10.303323619347, 0, 10.303323619347]] ========================================= Step Time Energy fmax BFGS: 0 18:13:04 -165.426076 12.2727 BFGS: 1 18:13:04 -170.768123 7.9532 BFGS: 2 18:13:04 -172.985721 3.6956 BFGS: 3 18:13:04 -174.454036 3.0653 BFGS: 4 18:13:04 -175.688029 3.1856 BFGS: 5 18:13:04 -176.619252 3.3524 BFGS: 6 18:13:04 -177.434937 3.4982 BFGS: 7 18:13:04 -178.209550 3.6251 BFGS: 8 18:13:04 -178.955219 3.7619 BFGS: 9 18:13:04 -179.681397 3.8818 BFGS: 10 18:13:04 -180.383099 3.9777 BFGS: 11 18:13:04 -181.051764 4.0533 BFGS: 12 18:13:04 -181.683850 4.1518 BFGS: 13 18:13:04 -182.297933 4.2632 BFGS: 14 18:13:04 -182.902060 4.3835 BFGS: 15 18:13:04 -183.498051 4.4868 BFGS: 16 18:13:04 -184.087296 4.4987 BFGS: 17 18:13:04 -184.674111 4.4957 BFGS: 18 18:13:04 -185.246284 4.4687 BFGS: 19 18:13:04 -185.796049 4.4075 BFGS: 20 18:13:04 -186.317435 4.3402 BFGS: 21 18:13:04 -186.808736 4.2519 BFGS: 22 18:13:04 -187.274036 4.1450 BFGS: 23 18:13:04 -187.716617 4.0270 BFGS: 24 18:13:04 -188.138566 3.8976 BFGS: 25 18:13:04 -188.540378 3.7580 BFGS: 26 18:13:04 -188.922313 3.6089 BFGS: 27 18:13:04 -189.284585 3.4525 BFGS: 28 18:13:04 -189.627466 3.2911 BFGS: 29 18:13:04 -189.950594 3.1339 BFGS: 30 18:13:04 -190.251956 2.9755 BFGS: 31 18:13:04 -190.533501 2.8189 BFGS: 32 18:13:04 -190.796477 2.6629 BFGS: 33 18:13:04 -191.042185 2.5081 BFGS: 34 18:13:04 -191.272061 2.3564 BFGS: 35 18:13:04 -191.487062 2.2146 BFGS: 36 18:13:04 -191.684632 2.0836 BFGS: 37 18:13:04 -191.867775 1.9636 BFGS: 38 18:13:04 -192.040458 1.8517 BFGS: 39 18:13:04 -192.204545 1.7448 BFGS: 40 18:13:04 -192.362469 1.6559 BFGS: 41 18:13:04 -192.515676 1.5714 BFGS: 42 18:13:04 -192.665259 1.4908 BFGS: 43 18:13:04 -192.812405 1.4157 BFGS: 44 18:13:04 -192.958265 1.3442 BFGS: 45 18:13:05 -193.103459 1.2858 BFGS: 46 18:13:05 -193.248529 1.2911 BFGS: 47 18:13:05 -193.393966 1.2955 BFGS: 48 18:13:05 -193.540229 1.2989 BFGS: 49 18:13:05 -193.687791 1.3010 BFGS: 50 18:13:05 -193.837327 1.3026 BFGS: 51 18:13:05 -193.988670 1.3040 BFGS: 52 18:13:05 -194.141531 1.3048 BFGS: 53 18:13:05 -194.295415 1.3046 BFGS: 54 18:13:05 -194.449820 1.3028 BFGS: 55 18:13:05 -194.604569 1.2989 BFGS: 56 18:13:05 -194.759759 1.2926 BFGS: 57 18:13:05 -194.916297 1.3072 BFGS: 58 18:13:05 -195.073745 1.3296 BFGS: 59 18:13:05 -195.231188 1.3503 BFGS: 60 18:13:05 -195.388356 1.3682 BFGS: 61 18:13:05 -195.544911 1.3833 BFGS: 62 18:13:05 -195.700830 1.3963 BFGS: 63 18:13:05 -195.855755 1.4090 BFGS: 64 18:13:05 -196.010011 1.4414 BFGS: 65 18:13:05 -196.163595 1.4750 BFGS: 66 18:13:05 -196.317341 1.5094 BFGS: 67 18:13:05 -196.471031 1.5466 BFGS: 68 18:13:05 -196.623725 1.5849 BFGS: 69 18:13:05 -196.775892 1.6128 BFGS: 70 18:13:05 -196.927084 1.6204 BFGS: 71 18:13:05 -197.076822 1.5996 BFGS: 72 18:13:05 -197.223811 1.5514 BFGS: 73 18:13:05 -197.366814 1.5120 BFGS: 74 18:13:05 -197.505776 1.4581 BFGS: 75 18:13:06 -197.637018 1.3834 BFGS: 76 18:13:06 -197.761364 1.2983 BFGS: 77 18:13:06 -197.879706 1.3138 BFGS: 78 18:13:06 -197.992506 1.3194 BFGS: 79 18:13:06 -198.100853 1.3148 BFGS: 80 18:13:06 -198.207422 1.2998 BFGS: 81 18:13:06 -198.313400 1.2744 BFGS: 82 18:13:06 -198.420973 1.2449 BFGS: 83 18:13:07 -198.532700 1.2189 BFGS: 84 18:13:07 -198.645964 1.1872 BFGS: 85 18:13:07 -198.757567 1.1518 BFGS: 86 18:13:07 -198.867682 1.1128 BFGS: 87 18:13:07 -198.976378 1.0702 BFGS: 88 18:13:07 -199.083931 1.0242 BFGS: 89 18:13:07 -199.190681 0.9745 BFGS: 90 18:13:08 -199.296758 0.9225 BFGS: 91 18:13:09 -199.402227 0.8891 BFGS: 92 18:13:09 -199.507256 0.8532 BFGS: 93 18:13:09 -199.612112 0.8164 BFGS: 94 18:13:10 -199.717040 0.7769 BFGS: 95 18:13:10 -199.821290 0.7244 BFGS: 96 18:13:11 -199.919832 0.7392 BFGS: 97 18:13:11 -200.014144 0.9500 BFGS: 98 18:13:11 -200.113386 0.9440 BFGS: 99 18:13:11 -200.208405 0.8448 BFGS: 100 18:13:12 -200.294056 0.7016 BFGS: 101 18:13:12 -200.369427 0.5397 BFGS: 102 18:13:13 -200.432978 0.4748 BFGS: 103 18:13:13 -200.483747 0.4402 BFGS: 104 18:13:13 -200.527445 0.4567 BFGS: 105 18:13:13 -200.570059 0.4964 BFGS: 106 18:13:13 -200.615940 0.5358 BFGS: 107 18:13:13 -200.666790 0.5621 BFGS: 108 18:13:13 -200.719327 0.5677 BFGS: 109 18:13:14 -200.773351 0.5508 BFGS: 110 18:13:14 -200.828012 0.5113 BFGS: 111 18:13:14 -200.879191 0.4514 BFGS: 112 18:13:14 -200.926567 0.4189 BFGS: 113 18:13:14 -200.967040 0.4480 BFGS: 114 18:13:14 -201.000309 0.4952 BFGS: 115 18:13:14 -201.040518 0.5184 BFGS: 116 18:13:14 -201.085338 0.5251 BFGS: 117 18:13:14 -201.128925 0.6037 BFGS: 118 18:13:14 -201.172660 0.7233 BFGS: 119 18:13:15 -201.217209 0.8528 BFGS: 120 18:13:15 -201.425324 1.0249 BFGS: 121 18:13:15 -201.611238 1.4922 BFGS: 122 18:13:15 -201.807427 1.9991 BFGS: 123 18:13:16 -201.990016 2.3999 BFGS: 124 18:13:16 -202.156955 2.7953 BFGS: 125 18:13:16 -202.327534 3.1249 BFGS: 126 18:13:16 -202.520179 3.3316 BFGS: 127 18:13:17 -202.737819 3.3630 BFGS: 128 18:13:17 -202.958729 3.2188 BFGS: 129 18:13:17 -203.241540 2.8492 BFGS: 130 18:13:17 -203.551622 2.2404 BFGS: 131 18:13:17 -203.822231 1.2022 BFGS: 132 18:13:17 -204.010989 1.1871 BFGS: 133 18:13:17 -204.284999 1.0546 BFGS: 134 18:13:18 -204.529286 0.8797 BFGS: 135 18:13:18 -204.683374 0.7783 BFGS: 136 18:13:18 -204.784617 0.8224 BFGS: 137 18:13:18 -204.911984 0.7758 BFGS: 138 18:13:18 -204.982841 0.7981 BFGS: 139 18:13:19 -205.055445 0.7068 BFGS: 140 18:13:19 -205.120745 0.6067 BFGS: 141 18:13:19 -205.181817 0.5066 BFGS: 142 18:13:19 -205.235847 0.4583 BFGS: 143 18:13:19 -205.284449 0.4587 BFGS: 144 18:13:19 -205.328138 0.5029 BFGS: 145 18:13:20 -205.368559 0.5416 BFGS: 146 18:13:20 -205.405857 0.5832 BFGS: 147 18:13:20 -205.438638 0.6389 BFGS: 148 18:13:21 -205.471052 0.6791 BFGS: 149 18:13:21 -205.502461 0.7059 BFGS: 150 18:13:22 -205.533136 0.7226 BFGS: 151 18:13:22 -205.563896 0.7280 BFGS: 152 18:13:22 -205.594445 0.7269 BFGS: 153 18:13:22 -205.623898 0.7167 BFGS: 154 18:13:23 -205.665700 0.6778 BFGS: 155 18:13:23 -205.713996 0.6137 BFGS: 156 18:13:23 -205.754202 0.5412 BFGS: 157 18:13:23 -205.795181 0.5717 BFGS: 158 18:13:23 -205.835620 0.6198 BFGS: 159 18:13:24 -205.876919 0.6469 BFGS: 160 18:13:24 -205.918257 0.6488 BFGS: 161 18:13:24 -205.959280 0.6309 BFGS: 162 18:13:24 -205.999656 0.6903 BFGS: 163 18:13:24 -206.039741 0.7646 BFGS: 164 18:13:25 -206.079885 0.8450 BFGS: 165 18:13:25 -206.120006 0.9233 BFGS: 166 18:13:25 -206.160757 1.0113 BFGS: 167 18:13:25 -206.203093 1.0959 BFGS: 168 18:13:26 -206.246995 1.1680 BFGS: 169 18:13:26 -206.310838 1.2922 BFGS: 170 18:13:26 -206.375405 1.4082 BFGS: 171 18:13:26 -206.435883 1.4968 BFGS: 172 18:13:26 -206.501982 1.6055 BFGS: 173 18:13:27 -206.560332 1.6924 BFGS: 174 18:13:27 -206.618030 1.7802 BFGS: 175 18:13:27 -206.677698 1.8673 BFGS: 176 18:13:28 -206.739991 1.9530 BFGS: 177 18:13:28 -206.803537 2.0318 BFGS: 178 18:13:29 -206.871987 2.1014 BFGS: 179 18:13:30 -206.939124 2.1044 BFGS: 180 18:13:30 -206.988715 2.0629 BFGS: 181 18:13:31 -207.036833 1.9834 BFGS: 182 18:13:31 -207.096324 1.9498 BFGS: 183 18:13:31 -207.182439 1.8994 BFGS: 184 18:13:32 -207.285360 1.8233 BFGS: 185 18:13:32 -207.412680 1.7422 BFGS: 186 18:13:33 -207.563291 1.6427 BFGS: 187 18:13:33 -207.744142 1.5648 BFGS: 188 18:13:33 -207.955542 1.5611 BFGS: 189 18:13:33 -208.196202 1.5152 BFGS: 190 18:13:33 -208.456376 1.4262 BFGS: 191 18:13:34 -208.707126 1.3256 BFGS: 192 18:13:34 -208.923103 1.2301 BFGS: 193 18:13:34 -209.102920 1.1344 BFGS: 194 18:13:35 -209.254461 1.0345 BFGS: 195 18:13:35 -209.378420 0.9323 BFGS: 196 18:13:35 -209.475831 0.8597 BFGS: 197 18:13:35 -209.543179 0.7616 BFGS: 198 18:13:35 -209.606822 0.6742 BFGS: 199 18:13:35 -209.652675 0.5699 BFGS: 200 18:13:35 -209.689602 0.4789 BFGS: 201 18:13:35 -209.718814 0.3865 BFGS: 202 18:13:36 -209.745501 0.3031 BFGS: 203 18:13:36 -209.774383 0.3014 BFGS: 204 18:13:36 -209.808510 0.2803 BFGS: 205 18:13:36 -209.835627 0.2362 BFGS: 206 18:13:36 -209.851606 0.2022 BFGS: 207 18:13:36 -209.856968 0.1706 BFGS: 208 18:13:37 -209.862085 0.1400 BFGS: 209 18:13:37 -209.867048 0.1307 BFGS: 210 18:13:37 -209.869343 0.1858 BFGS: 211 18:13:37 -209.869889 0.1551 BFGS: 212 18:13:38 -209.871809 0.1359 BFGS: 213 18:13:38 -209.872815 0.1190 BFGS: 214 18:13:39 -209.872435 0.2387 BFGS: 215 18:13:39 -209.874684 0.0805 BFGS: 216 18:13:39 -209.875454 0.0713 BFGS: 217 18:13:40 -209.876573 0.0375 BFGS: 218 18:13:40 -209.876778 0.0351 BFGS: 219 18:13:41 -209.877385 0.0341 BFGS: 220 18:13:41 -209.877512 0.0403 BFGS: 221 18:13:41 -209.877569 0.0432 BFGS: 222 18:13:42 -209.877603 0.0418 BFGS: 223 18:13:43 -209.877649 0.0365 BFGS: 224 18:13:44 -209.877681 0.0305 BFGS: 225 18:13:44 -209.877701 0.0264 BFGS: 226 18:13:45 -209.877713 0.0249 BFGS: 227 18:13:46 -209.877723 0.0246 BFGS: 228 18:13:46 -209.877731 0.0246 BFGS: 229 18:13:46 -209.877738 0.0246 BFGS: 230 18:13:47 -209.877746 0.0242 BFGS: 231 18:13:47 -209.877753 0.0234 BFGS: 232 18:13:47 -209.877758 0.0224 BFGS: 233 18:13:48 -209.877760 0.0217 BFGS: 234 18:13:48 -209.877762 0.0214 BFGS: 235 18:13:48 -209.877764 0.0210 BFGS: 236 18:13:48 -209.877767 0.0205 BFGS: 237 18:13:48 -209.877769 0.0200 BFGS: 238 18:13:49 -209.877771 0.0196 BFGS: 239 18:13:49 -209.877771 0.0195 BFGS: 240 18:13:49 -209.877773 0.0194 BFGS: 241 18:13:49 -209.877774 0.0194 BFGS: 242 18:13:50 -209.877778 0.0194 BFGS: 243 18:13:50 -209.877781 0.0196 BFGS: 244 18:13:50 -209.877785 0.0197 BFGS: 245 18:13:50 -209.877788 0.0197 BFGS: 246 18:13:50 -209.877792 0.0195 BFGS: 247 18:13:50 -209.877800 0.0187 BFGS: 248 18:13:51 -209.877812 0.0170 BFGS: 249 18:13:51 -209.877826 0.0147 BFGS: 250 18:13:51 -209.877837 0.0127 BFGS: 251 18:13:51 -209.877845 0.0115 BFGS: 252 18:13:52 -209.877855 0.0104 BFGS: 253 18:13:52 -209.877867 0.0106 BFGS: 254 18:13:52 -209.877878 0.0112 BFGS: 255 18:13:52 -209.877885 0.0105 BFGS: 256 18:13:52 -209.877890 0.0091 BFGS: 257 18:13:53 -209.877897 0.0069 BFGS: 258 18:13:53 -209.877906 0.0055 BFGS: 259 18:13:53 -209.877912 0.0042 BFGS: 260 18:13:54 -209.877915 0.0031 BFGS: 261 18:13:54 -209.877917 0.0024 BFGS: 262 18:13:54 -209.877919 0.0018 BFGS: 263 18:13:54 -209.877921 0.0009 BFGS: 264 18:13:55 -209.877921 0.0006 BFGS: 265 18:13:55 -209.877921 0.0005 BFGS: 266 18:13:55 -209.877921 0.0004 BFGS: 267 18:13:56 -209.877921 0.0003 BFGS: 268 18:13:56 -209.877921 0.0001 BFGS: 269 18:13:56 -209.877921 0.0001 BFGS: 270 18:13:57 -209.877921 0.0000 BFGS: 271 18:13:57 -209.877921 0.0000 BFGS: 272 18:13:57 -209.877921 0.0000 BFGS: 273 18:13:58 -209.877921 0.0000 BFGS: 274 18:13:58 -209.877921 0.0000 BFGS: 275 18:13:58 -209.877921 0.0000 BFGS: 276 18:13:58 -209.877921 0.0000 Minimization converged after 276 steps. Maximum force component: 1.6303276761408634e-09 eV/Angstrom Maximum stress component: 5.383468756460797e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[9.98744125e-01 0.00000000e+00 2.45639177e-01] [1.25587464e-03 7.34700404e-33 7.54360823e-01] [4.98744125e-01 5.00000000e-01 2.45639177e-01] [5.01255875e-01 5.00000000e-01 7.54360823e-01] [7.97457482e-01 1.54673769e-33 9.42400087e-01] [2.02542518e-01 1.74007990e-33 5.75999134e-02] [2.97457482e-01 5.00000000e-01 9.42400087e-01] [7.02542518e-01 5.00000000e-01 5.75999134e-02] [5.94247445e-01 5.41358193e-33 6.43885277e-01] [4.05752555e-01 3.09347539e-33 3.56114723e-01] [9.42474450e-02 5.00000000e-01 6.43885277e-01] [9.05752555e-01 5.00000000e-01 3.56114723e-01] [4.08003891e-01 0.00000000e+00 8.50944106e-01] [5.91996109e-01 5.70359524e-33 1.49055894e-01] [9.08003891e-01 5.00000000e-01 8.50944106e-01] [9.19961086e-02 5.00000000e-01 1.49055894e-01] [2.01478769e-01 0.00000000e+00 5.48968100e-01] [7.98521231e-01 7.34700404e-33 4.51031900e-01] [7.01478769e-01 5.00000000e-01 5.48968100e-01] [2.98521231e-01 5.00000000e-01 4.51031900e-01] [4.98752800e-01 3.86684423e-34 2.49228244e-01] [5.01247200e-01 0.00000000e+00 7.50771756e-01] [9.98752800e-01 5.00000000e-01 2.49228244e-01] [1.24719969e-03 5.00000000e-01 7.50771756e-01] [9.78855851e-02 1.23739015e-32 1.52953300e-01] [9.02114415e-01 0.00000000e+00 8.47046700e-01] [5.97885585e-01 5.00000000e-01 1.52953300e-01] [4.02114415e-01 5.00000000e-01 8.47046700e-01] [2.95745923e-01 7.73368847e-34 4.44832610e-01] [7.04254077e-01 3.86684423e-34 5.55167390e-01] [7.95745923e-01 5.00000000e-01 4.44832610e-01] [2.04254077e-01 5.00000000e-01 5.55167390e-01]] cellpar = Cell([[8.977290907834789, -9.411309651336763e-19, 0.0986793932347547], [9.69556481385927e-19, 3.9844996662781336, -7.460703494589036e-18], [-9.07713892091462, -1.5910015075150264e-17, 8.818728803420745]]) forces = [[ 4.92684782e-10 -6.96953633e-28 3.46731757e-10] [-4.92684782e-10 6.96953633e-28 -3.46731757e-10] [ 4.92684782e-10 -6.96953633e-28 3.46731757e-10] [-4.92684782e-10 6.96953633e-28 -3.46731757e-10] [-1.07585558e-09 3.17277835e-27 -1.63032768e-09] [ 1.07585558e-09 -3.17277835e-27 1.63032768e-09] [-1.07585558e-09 3.17277835e-27 -1.63032768e-09] [ 1.07585558e-09 -3.17277835e-27 1.63032768e-09] [ 1.07095879e-10 2.20106388e-28 -1.21180672e-10] [-1.07095879e-10 -2.20106388e-28 1.21180672e-10] [ 1.07095879e-10 2.20106388e-28 -1.21180672e-10] [-1.07095879e-10 -2.20106388e-28 1.21180672e-10] [ 9.04275517e-10 9.39906979e-28 -5.37340742e-10] [-9.04275517e-10 -9.39906979e-28 5.37340742e-10] [ 9.04275517e-10 9.39906979e-28 -5.37340742e-10] [-9.04275517e-10 -9.39906979e-28 5.37340742e-10] [ 4.08554517e-10 -5.57411511e-28 2.76664844e-10] [-4.08554517e-10 5.57411511e-28 -2.76664844e-10] [ 4.08554517e-10 -5.57411511e-28 2.76664844e-10] [-4.08554517e-10 5.57411511e-28 -2.76664844e-10] [-4.25865847e-10 9.15017532e-29 -2.94645508e-11] [ 4.25865847e-10 -9.15017532e-29 2.94645508e-11] [-4.25865847e-10 9.15017532e-29 -2.94645508e-11] [ 4.25865847e-10 -9.15017532e-29 2.94645508e-11] [-3.31447557e-10 8.73558727e-28 -4.47310550e-10] [ 3.31447557e-10 -8.73558727e-28 4.47310550e-10] [-3.31447557e-10 8.73558727e-28 -4.47310550e-10] [ 3.31447557e-10 -8.73558727e-28 4.47310550e-10] [ 3.77885637e-10 3.99248118e-28 -2.27971573e-10] [-3.77885637e-10 -3.99248118e-28 2.27971573e-10] [ 3.77885637e-10 3.99248118e-28 -2.27971573e-10] [-3.77885637e-10 -3.99248118e-28 2.27971573e-10]] stress = [ 1.64924636e-11 3.33227467e-11 5.38346876e-11 -4.06110812e-31 1.95353034e-11 -1.56327941e-30] energy per atom = -6.558685044360566 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.67777366 0. 0.93997476] [0.23663462 0. 0.75558695] [0.58905053 0. 0.65561392] [0.95288855 0. 0.84297136] [0.86502552 0. 0.55827162] [0.12599049 0. 0.9565171 ] [0.77763703 0. 0.73452897] [0.05377892 0. 0.63229214]] spacegroup = 12 cell = [[9.9021, 0, 0], [0, 3.8828, 0], [0.28047693682812, 0, 9.6461231968033]] ========================================= Step Time Energy fmax BFGS: 0 18:14:05 -189.108885 3.9613 BFGS: 1 18:14:05 -190.713458 4.2199 BFGS: 2 18:14:05 -191.925139 4.2562 BFGS: 3 18:14:05 -192.966481 4.2787 BFGS: 4 18:14:05 -193.887486 4.2942 BFGS: 5 18:14:05 -194.722785 4.3330 BFGS: 6 18:14:05 -195.496025 4.3528 BFGS: 7 18:14:05 -196.213133 4.3574 BFGS: 8 18:14:05 -196.881881 4.3577 BFGS: 9 18:14:06 -197.507688 4.3482 BFGS: 10 18:14:06 -198.094758 4.3249 BFGS: 11 18:14:06 -198.647858 4.2897 BFGS: 12 18:14:06 -199.171115 4.2462 BFGS: 13 18:14:06 -199.668376 4.1987 BFGS: 14 18:14:06 -200.143961 4.1487 BFGS: 15 18:14:06 -200.602628 4.0946 BFGS: 16 18:14:06 -201.045516 4.0359 BFGS: 17 18:14:06 -201.473435 3.9716 BFGS: 18 18:14:06 -201.885897 3.9006 BFGS: 19 18:14:06 -202.283143 3.8255 BFGS: 20 18:14:06 -202.664881 3.7466 BFGS: 21 18:14:06 -203.031607 3.6634 BFGS: 22 18:14:06 -203.383236 3.5768 BFGS: 23 18:14:07 -203.720813 3.4870 BFGS: 24 18:14:07 -204.044534 3.4000 BFGS: 25 18:14:07 -204.356121 3.3157 BFGS: 26 18:14:07 -204.655470 3.2292 BFGS: 27 18:14:07 -204.944178 3.1402 BFGS: 28 18:14:07 -205.221806 3.0495 BFGS: 29 18:14:07 -205.489841 2.9563 BFGS: 30 18:14:07 -205.747415 2.8625 BFGS: 31 18:14:07 -205.996118 2.7653 BFGS: 32 18:14:07 -206.234857 2.6687 BFGS: 33 18:14:07 -206.465117 2.5681 BFGS: 34 18:14:07 -206.685968 2.4686 BFGS: 35 18:14:08 -206.898472 2.3653 BFGS: 36 18:14:08 -207.102436 2.2713 BFGS: 37 18:14:08 -207.298565 2.1744 BFGS: 38 18:14:08 -207.486974 2.0781 BFGS: 39 18:14:08 -207.668115 1.9795 BFGS: 40 18:14:08 -207.841766 1.8805 BFGS: 41 18:14:08 -208.008004 1.7794 BFGS: 42 18:14:08 -208.166652 1.6784 BFGS: 43 18:14:08 -208.317535 1.5758 BFGS: 44 18:14:08 -208.460697 1.4731 BFGS: 45 18:14:09 -208.596073 1.3693 BFGS: 46 18:14:09 -208.723701 1.2651 BFGS: 47 18:14:09 -208.843508 1.1605 BFGS: 48 18:14:09 -208.955492 1.0552 BFGS: 49 18:14:09 -209.059588 0.9499 BFGS: 50 18:14:09 -209.155867 0.8485 BFGS: 51 18:14:09 -209.244472 0.8114 BFGS: 52 18:14:09 -209.325481 0.7994 BFGS: 53 18:14:09 -209.398994 0.7849 BFGS: 54 18:14:10 -209.465211 0.7592 BFGS: 55 18:14:10 -209.523865 0.7309 BFGS: 56 18:14:10 -209.575230 0.7053 BFGS: 57 18:14:10 -209.619796 0.6745 BFGS: 58 18:14:10 -209.657711 0.6408 BFGS: 59 18:14:10 -209.689419 0.6025 BFGS: 60 18:14:10 -209.715458 0.5569 BFGS: 61 18:14:10 -209.737126 0.4990 BFGS: 62 18:14:11 -209.755029 0.4368 BFGS: 63 18:14:11 -209.772791 0.3624 BFGS: 64 18:14:11 -209.793575 0.3137 BFGS: 65 18:14:11 -209.818594 0.2656 BFGS: 66 18:14:11 -209.826605 0.7777 BFGS: 67 18:14:11 -209.855022 0.1934 BFGS: 68 18:14:11 -209.859760 0.1596 BFGS: 69 18:14:11 -209.862553 0.1515 BFGS: 70 18:14:12 -209.870036 0.0843 BFGS: 71 18:14:12 -209.873064 0.0549 BFGS: 72 18:14:12 -209.874299 0.0568 BFGS: 73 18:14:12 -209.875204 0.0543 BFGS: 74 18:14:12 -209.876390 0.0389 BFGS: 75 18:14:12 -209.877174 0.0244 BFGS: 76 18:14:12 -209.877465 0.0390 BFGS: 77 18:14:12 -209.877650 0.0164 BFGS: 78 18:14:12 -209.877741 0.0117 BFGS: 79 18:14:12 -209.877843 0.0121 BFGS: 80 18:14:12 -209.877874 0.0082 BFGS: 81 18:14:12 -209.877888 0.0055 BFGS: 82 18:14:13 -209.877899 0.0077 BFGS: 83 18:14:13 -209.877910 0.0071 BFGS: 84 18:14:13 -209.877915 0.0029 BFGS: 85 18:14:13 -209.877916 0.0021 BFGS: 86 18:14:13 -209.877917 0.0020 BFGS: 87 18:14:13 -209.877918 0.0025 BFGS: 88 18:14:13 -209.877919 0.0016 BFGS: 89 18:14:13 -209.877919 0.0016 BFGS: 90 18:14:13 -209.877920 0.0015 BFGS: 91 18:14:14 -209.877920 0.0014 BFGS: 92 18:14:14 -209.877921 0.0012 BFGS: 93 18:14:14 -209.877921 0.0007 BFGS: 94 18:14:14 -209.877921 0.0006 BFGS: 95 18:14:14 -209.877921 0.0009 BFGS: 96 18:14:14 -209.877921 0.0009 BFGS: 97 18:14:14 -209.877921 0.0004 BFGS: 98 18:14:15 -209.877921 0.0002 BFGS: 99 18:14:15 -209.877921 0.0002 BFGS: 100 18:14:15 -209.877921 0.0002 BFGS: 101 18:14:16 -209.877921 0.0001 BFGS: 102 18:14:16 -209.877921 0.0000 BFGS: 103 18:14:16 -209.877921 0.0000 BFGS: 104 18:14:16 -209.877921 0.0000 BFGS: 105 18:14:16 -209.877921 0.0000 BFGS: 106 18:14:16 -209.877921 0.0000 BFGS: 107 18:14:17 -209.877921 0.0000 BFGS: 108 18:14:17 -209.877921 0.0000 BFGS: 109 18:14:17 -209.877921 0.0000 BFGS: 110 18:14:17 -209.877921 0.0000 BFGS: 111 18:14:18 -209.877921 0.0000 BFGS: 112 18:14:18 -209.877921 0.0000 BFGS: 113 18:14:18 -209.877921 0.0000 BFGS: 114 18:14:18 -209.877921 0.0000 BFGS: 115 18:14:18 -209.877921 0.0000 BFGS: 116 18:14:18 -209.877921 0.0000 BFGS: 117 18:14:18 -209.877921 0.0000 BFGS: 118 18:14:19 -209.877921 0.0000 BFGS: 119 18:14:19 -209.877921 0.0000 BFGS: 120 18:14:19 -209.877921 0.0000 BFGS: 121 18:14:19 -209.877921 0.0000 BFGS: 122 18:14:19 -209.877921 0.0000 BFGS: 123 18:14:20 -209.877921 0.0000 BFGS: 124 18:14:20 -209.877921 0.0000 BFGS: 125 18:14:20 -209.877921 0.0000 BFGS: 126 18:14:20 -209.877921 0.0000 BFGS: 127 18:14:20 -209.877921 0.0000 BFGS: 128 18:14:20 -209.877921 0.0000 BFGS: 129 18:14:21 -209.877921 0.0000 BFGS: 130 18:14:21 -209.877921 0.0000 BFGS: 131 18:14:21 -209.877921 0.0000 BFGS: 132 18:14:21 -209.877921 0.0000 BFGS: 133 18:14:22 -209.877921 0.0000 BFGS: 134 18:14:22 -209.877921 0.0000 BFGS: 135 18:14:22 -209.877921 0.0000 BFGS: 136 18:14:22 -209.877921 0.0000 BFGS: 137 18:14:22 -209.877921 0.0000 BFGS: 138 18:14:23 -209.877921 0.0000 BFGS: 139 18:14:23 -209.877921 0.0000 BFGS: 140 18:14:23 -209.877921 0.0000 BFGS: 141 18:14:23 -209.877921 0.0000 BFGS: 142 18:14:23 -209.877921 0.0000 BFGS: 143 18:14:23 -209.877921 0.0000 BFGS: 144 18:14:23 -209.877921 0.0000 BFGS: 145 18:14:23 -209.877921 0.0000 BFGS: 146 18:14:23 -209.877921 0.0000 BFGS: 147 18:14:23 -209.877921 0.0000 BFGS: 148 18:14:23 -209.877921 0.0000 BFGS: 149 18:14:23 -209.877921 0.0000 BFGS: 150 18:14:23 -209.877921 0.0000 BFGS: 151 18:14:23 -209.877921 0.0000 BFGS: 152 18:14:24 -209.877921 0.0000 BFGS: 153 18:14:24 -209.877921 0.0000 BFGS: 154 18:14:24 -209.877921 0.0000 BFGS: 155 18:14:24 -209.877921 0.0000 BFGS: 156 18:14:24 -209.877921 0.0000 Minimization converged after 156 steps. Maximum force component: 8.369140062793931e-09 eV/Angstrom Maximum stress component: 1.1516705890653723e-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', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[6.52510669e-01 0.00000000e+00 9.51031900e-01] [3.47489331e-01 1.69174435e-34 4.89681002e-02] [1.52510669e-01 5.00000000e-01 9.51031900e-01] [8.47489331e-01 5.00000000e-01 4.89681002e-02] [2.46895052e-01 0.00000000e+00 7.45639177e-01] [7.53104948e-01 0.00000000e+00 2.54360823e-01] [7.46895052e-01 5.00000000e-01 7.45639177e-01] [2.53104948e-01 5.00000000e-01 2.54360823e-01] [5.57059785e-01 0.00000000e+00 6.49055894e-01] [4.42940215e-01 1.93342212e-33 3.50944106e-01] [5.70597850e-02 5.00000000e-01 6.49055894e-01] [9.42940215e-01 5.00000000e-01 3.50944106e-01] [9.50362168e-01 0.00000000e+00 8.56114723e-01] [4.96378324e-02 0.00000000e+00 1.43885277e-01] [4.50362168e-01 5.00000000e-01 8.56114723e-01] [5.49637832e-01 5.00000000e-01 1.43885277e-01] [8.55057395e-01 0.00000000e+00 5.57599913e-01] [1.44942605e-01 0.00000000e+00 4.42400087e-01] [3.55057395e-01 5.00000000e-01 5.57599913e-01] [6.44942605e-01 5.00000000e-01 4.42400087e-01] [1.49086687e-01 0.00000000e+00 9.44832610e-01] [8.50913313e-01 0.00000000e+00 5.51673901e-02] [6.49086687e-01 5.00000000e-01 9.44832610e-01] [3.50913313e-01 5.00000000e-01 5.51673901e-02] [7.50475444e-01 0.00000000e+00 7.49228244e-01] [2.49524556e-01 0.00000000e+00 2.50771756e-01] [2.50475444e-01 5.00000000e-01 7.49228244e-01] [7.49524556e-01 5.00000000e-01 2.50771756e-01] [5.50677146e-02 3.86684423e-34 6.52953300e-01] [9.44932285e-01 0.00000000e+00 3.47046700e-01] [5.55067715e-01 5.00000000e-01 6.52953300e-01] [4.44932285e-01 5.00000000e-01 3.47046700e-01]] cellpar = Cell([[8.976926445569969, 6.882153261106113e-19, -0.12759803003857217], [2.6433204493738427e-19, 3.984499666350099, 5.81630827424523e-18], [0.1285737394976331, 1.4383482765337696e-17, 8.91704028050772]]) forces = [[-4.74153143e-10 2.68657292e-27 1.69632012e-09] [ 4.74153143e-10 -2.68657292e-27 -1.69632012e-09] [-4.74153143e-10 2.68657292e-27 1.69632012e-09] [ 4.74153143e-10 -2.68657292e-27 -1.69632012e-09] [-5.91792489e-10 -8.78255642e-29 -1.79322094e-11] [ 5.91792489e-10 8.78255642e-29 1.79322094e-11] [-5.91792489e-10 -8.78255642e-29 -1.79322094e-11] [ 5.91792489e-10 8.78255642e-29 1.79322094e-11] [ 2.48824366e-09 -7.94826473e-28 -6.46927188e-10] [-2.48824366e-09 7.94826473e-28 6.46927188e-10] [ 2.48824366e-09 -7.94826473e-28 -6.46927188e-10] [-2.48824366e-09 7.94826473e-28 6.46927188e-10] [-1.52631824e-09 -2.87730626e-27 -1.69107195e-09] [ 1.52631824e-09 2.87730626e-27 1.69107195e-09] [-1.52631824e-09 -2.87730626e-27 -1.69107195e-09] [ 1.52631824e-09 2.87730626e-27 1.69107195e-09] [ 2.73474100e-09 -4.39870092e-28 -4.41905715e-10] [-2.73474100e-09 4.39870092e-28 4.41905715e-10] [ 2.73474100e-09 -4.39870092e-28 -4.41905715e-10] [-2.73474100e-09 4.39870092e-28 4.41905715e-10] [-7.38455971e-09 2.90341505e-27 2.25782515e-09] [ 7.38455971e-09 -2.90340891e-27 -2.25782515e-09] [-7.38455971e-09 2.90340891e-27 2.25782515e-09] [ 7.38455971e-09 -2.90340891e-27 -2.25782515e-09] [-8.36914006e-09 7.64923931e-27 5.26345589e-09] [ 8.36914006e-09 -7.64923931e-27 -5.26345589e-09] [-8.36914006e-09 7.64923931e-27 5.26345589e-09] [ 8.36914006e-09 -7.64923931e-27 -5.26345589e-09] [ 5.33572564e-09 5.79695762e-27 3.26735903e-09] [-5.33572564e-09 -5.79695455e-27 -3.26735903e-09] [ 5.33572564e-09 5.79696989e-27 3.26735903e-09] [-5.33572564e-09 -5.79695762e-27 -3.26735903e-09]] stress = [ 5.59206640e-11 1.15167059e-10 4.14281828e-11 -7.81538281e-25 -4.33607428e-11 -9.17021009e-27] energy per atom = -6.5586850443605345 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.76579126 0. 0.24833842] [0.95572936 0. 0.84609256] [0.88066347 0. 0.56667076] [0.68346737 0. 0.93660383] [0.59583834 0. 0.65132436] [0.22332117 0. 0.26348915] [0.86392289 0. 0.04747497] [0.93788091 0. 0.36681547]] spacegroup = 12 cell = [[10.2754, 0, 0], [0, 3.9253, 0], [0.13332295796406, 0, 9.5814724728968]] ========================================= Step Time Energy fmax BFGS: 0 18:14:31 -179.884567 13.0194 BFGS: 1 18:14:31 -184.994853 5.2525 BFGS: 2 18:14:31 -186.751072 4.4624 BFGS: 3 18:14:32 -187.810736 4.3732 BFGS: 4 18:14:32 -188.527891 4.3179 BFGS: 5 18:14:32 -189.108117 4.3273 BFGS: 6 18:14:32 -189.620301 4.3531 BFGS: 7 18:14:32 -190.102715 4.3955 BFGS: 8 18:14:32 -190.571611 4.4375 BFGS: 9 18:14:32 -191.034190 4.5082 BFGS: 10 18:14:33 -191.494750 4.5832 BFGS: 11 18:14:33 -191.952465 4.6550 BFGS: 12 18:14:33 -192.407011 4.7213 BFGS: 13 18:14:33 -192.857915 4.7811 BFGS: 14 18:14:33 -193.305137 4.8336 BFGS: 15 18:14:33 -193.748495 4.8776 BFGS: 16 18:14:33 -194.187600 4.9130 BFGS: 17 18:14:33 -194.622077 4.9403 BFGS: 18 18:14:33 -195.051695 4.9591 BFGS: 19 18:14:33 -195.475528 4.9714 BFGS: 20 18:14:33 -195.893194 4.9773 BFGS: 21 18:14:33 -196.304138 4.9768 BFGS: 22 18:14:33 -196.707654 4.9696 BFGS: 23 18:14:33 -197.103244 4.9557 BFGS: 24 18:14:34 -197.490660 4.9355 BFGS: 25 18:14:34 -197.869594 4.9091 BFGS: 26 18:14:34 -198.240107 4.8765 BFGS: 27 18:14:34 -198.602587 4.8377 BFGS: 28 18:14:34 -198.957193 4.7932 BFGS: 29 18:14:34 -199.304010 4.7433 BFGS: 30 18:14:34 -199.643030 4.6891 BFGS: 31 18:14:34 -199.973496 4.6311 BFGS: 32 18:14:34 -200.296171 4.5728 BFGS: 33 18:14:34 -200.612563 4.5130 BFGS: 34 18:14:35 -200.923058 4.4511 BFGS: 35 18:14:35 -201.227801 4.3869 BFGS: 36 18:14:35 -201.526875 4.3203 BFGS: 37 18:14:35 -201.820301 4.2510 BFGS: 38 18:14:35 -202.107973 4.1784 BFGS: 39 18:14:35 -202.389717 4.1024 BFGS: 40 18:14:35 -202.665332 4.0225 BFGS: 41 18:14:36 -202.934596 3.9388 BFGS: 42 18:14:36 -203.197597 3.8586 BFGS: 43 18:14:36 -203.454585 3.7774 BFGS: 44 18:14:36 -203.705402 3.6930 BFGS: 45 18:14:36 -203.949925 3.6052 BFGS: 46 18:14:37 -204.188134 3.5147 BFGS: 47 18:14:37 -204.420146 3.4220 BFGS: 48 18:14:37 -204.645891 3.3265 BFGS: 49 18:14:37 -204.865127 3.2277 BFGS: 50 18:14:37 -205.077854 3.1262 BFGS: 51 18:14:38 -205.284156 3.0231 BFGS: 52 18:14:38 -205.484142 2.9199 BFGS: 53 18:14:38 -205.677817 2.8154 BFGS: 54 18:14:38 -205.865505 2.7163 BFGS: 55 18:14:38 -206.047549 2.6170 BFGS: 56 18:14:38 -206.223993 2.5163 BFGS: 57 18:14:38 -206.394871 2.4140 BFGS: 58 18:14:38 -206.560254 2.3101 BFGS: 59 18:14:38 -206.720182 2.2050 BFGS: 60 18:14:38 -206.874668 2.0987 BFGS: 61 18:14:38 -207.023725 1.9914 BFGS: 62 18:14:38 -207.167415 1.8835 BFGS: 63 18:14:39 -207.305767 1.7767 BFGS: 64 18:14:39 -207.438715 1.6700 BFGS: 65 18:14:39 -207.566266 1.5625 BFGS: 66 18:14:39 -207.688512 1.4598 BFGS: 67 18:14:39 -207.805604 1.4331 BFGS: 68 18:14:39 -207.917721 1.4045 BFGS: 69 18:14:39 -208.024956 1.3741 BFGS: 70 18:14:39 -208.127461 1.3419 BFGS: 71 18:14:39 -208.225410 1.3078 BFGS: 72 18:14:39 -208.318979 1.2717 BFGS: 73 18:14:39 -208.408365 1.2336 BFGS: 74 18:14:39 -208.493794 1.1935 BFGS: 75 18:14:39 -208.575531 1.1513 BFGS: 76 18:14:39 -208.653911 1.1068 BFGS: 77 18:14:39 -208.729342 1.0601 BFGS: 78 18:14:40 -208.802193 1.0110 BFGS: 79 18:14:40 -208.872892 0.9592 BFGS: 80 18:14:40 -208.941806 0.9144 BFGS: 81 18:14:40 -209.008945 0.8654 BFGS: 82 18:14:40 -209.075803 0.8102 BFGS: 83 18:14:40 -209.143652 0.8471 BFGS: 84 18:14:40 -209.213823 0.8831 BFGS: 85 18:14:40 -209.279827 0.9048 BFGS: 86 18:14:40 -209.342989 0.9116 BFGS: 87 18:14:40 -209.405600 0.9019 BFGS: 88 18:14:41 -209.468749 0.8598 BFGS: 89 18:14:41 -209.503840 1.0199 BFGS: 90 18:14:41 -209.565716 0.9526 BFGS: 91 18:14:41 -209.643646 0.8077 BFGS: 92 18:14:41 -209.707815 0.6519 BFGS: 93 18:14:41 -209.758524 0.4977 BFGS: 94 18:14:41 -209.796270 0.3747 BFGS: 95 18:14:42 -209.822846 0.2852 BFGS: 96 18:14:42 -209.840106 0.2189 BFGS: 97 18:14:43 -209.846124 0.3027 BFGS: 98 18:14:43 -209.853095 0.1751 BFGS: 99 18:14:43 -209.860232 0.1680 BFGS: 100 18:14:43 -209.870450 0.1034 BFGS: 101 18:14:43 -209.871154 0.0880 BFGS: 102 18:14:43 -209.872490 0.1001 BFGS: 103 18:14:43 -209.874243 0.1046 BFGS: 104 18:14:44 -209.875434 0.0721 BFGS: 105 18:14:44 -209.876087 0.0441 BFGS: 106 18:14:44 -209.876574 0.0618 BFGS: 107 18:14:44 -209.877073 0.0641 BFGS: 108 18:14:45 -209.877457 0.0331 BFGS: 109 18:14:45 -209.877675 0.0226 BFGS: 110 18:14:45 -209.877792 0.0288 BFGS: 111 18:14:45 -209.877854 0.0224 BFGS: 112 18:14:45 -209.877881 0.0068 BFGS: 113 18:14:45 -209.877891 0.0058 BFGS: 114 18:14:45 -209.877897 0.0075 BFGS: 115 18:14:45 -209.877902 0.0065 BFGS: 116 18:14:46 -209.877905 0.0063 BFGS: 117 18:14:46 -209.877908 0.0056 BFGS: 118 18:14:46 -209.877912 0.0084 BFGS: 119 18:14:46 -209.877915 0.0075 BFGS: 120 18:14:46 -209.877918 0.0037 BFGS: 121 18:14:46 -209.877919 0.0015 BFGS: 122 18:14:46 -209.877919 0.0033 BFGS: 123 18:14:46 -209.877920 0.0042 BFGS: 124 18:14:46 -209.877921 0.0026 BFGS: 125 18:14:46 -209.877921 0.0008 BFGS: 126 18:14:47 -209.877921 0.0003 BFGS: 127 18:14:47 -209.877921 0.0006 BFGS: 128 18:14:47 -209.877921 0.0006 BFGS: 129 18:14:47 -209.877921 0.0003 BFGS: 130 18:14:47 -209.877921 0.0001 BFGS: 131 18:14:47 -209.877921 0.0001 BFGS: 132 18:14:47 -209.877921 0.0001 BFGS: 133 18:14:47 -209.877921 0.0001 BFGS: 134 18:14:47 -209.877921 0.0000 BFGS: 135 18:14:47 -209.877921 0.0000 BFGS: 136 18:14:47 -209.877921 0.0000 BFGS: 137 18:14:47 -209.877921 0.0000 BFGS: 138 18:14:47 -209.877921 0.0000 BFGS: 139 18:14:47 -209.877921 0.0000 BFGS: 140 18:14:47 -209.877921 0.0000 BFGS: 141 18:14:47 -209.877921 0.0000 BFGS: 142 18:14:47 -209.877921 0.0000 BFGS: 143 18:14:48 -209.877921 0.0000 BFGS: 144 18:14:48 -209.877921 0.0000 BFGS: 145 18:14:48 -209.877921 0.0000 BFGS: 146 18:14:48 -209.877921 0.0000 BFGS: 147 18:14:48 -209.877921 0.0000 BFGS: 148 18:14:48 -209.877921 0.0000 BFGS: 149 18:14:48 -209.877921 0.0000 BFGS: 150 18:14:48 -209.877921 0.0000 BFGS: 151 18:14:48 -209.877921 0.0000 BFGS: 152 18:14:48 -209.877921 0.0000 BFGS: 153 18:14:48 -209.877921 0.0000 BFGS: 154 18:14:48 -209.877921 0.0000 BFGS: 155 18:14:48 -209.877921 0.0000 BFGS: 156 18:14:48 -209.877921 0.0000 BFGS: 157 18:14:49 -209.877921 0.0000 BFGS: 158 18:14:49 -209.877921 0.0000 BFGS: 159 18:14:49 -209.877921 0.0000 BFGS: 160 18:14:49 -209.877921 0.0000 BFGS: 161 18:14:49 -209.877921 0.0000 BFGS: 162 18:14:49 -209.877921 0.0000 BFGS: 163 18:14:49 -209.877921 0.0000 BFGS: 164 18:14:49 -209.877921 0.0000 BFGS: 165 18:14:49 -209.877921 0.0000 BFGS: 166 18:14:49 -209.877921 0.0000 BFGS: 167 18:14:49 -209.877921 0.0000 BFGS: 168 18:14:49 -209.877921 0.0000 BFGS: 169 18:14:49 -209.877921 0.0000 BFGS: 170 18:14:50 -209.877921 0.0000 BFGS: 171 18:14:50 -209.877921 0.0000 BFGS: 172 18:14:50 -209.877921 0.0000 BFGS: 173 18:14:50 -209.877921 0.0000 BFGS: 174 18:14:50 -209.877921 0.0000 BFGS: 175 18:14:50 -209.877921 0.0000 BFGS: 176 18:14:50 -209.877921 0.0000 BFGS: 177 18:14:50 -209.877921 0.0000 BFGS: 178 18:14:50 -209.877921 0.0000 BFGS: 179 18:14:50 -209.877921 0.0000 BFGS: 180 18:14:51 -209.877921 0.0000 BFGS: 181 18:14:51 -209.877921 0.0000 BFGS: 182 18:14:51 -209.877921 0.0000 BFGS: 183 18:14:51 -209.877921 0.0000 BFGS: 184 18:14:51 -209.877921 0.0000 BFGS: 185 18:14:51 -209.877921 0.0000 BFGS: 186 18:14:51 -209.877921 0.0000 BFGS: 187 18:14:51 -209.877921 0.0000 BFGS: 188 18:14:52 -209.877921 0.0000 BFGS: 189 18:14:52 -209.877921 0.0000 BFGS: 190 18:14:52 -209.877921 0.0000 BFGS: 191 18:14:52 -209.877921 0.0000 BFGS: 192 18:14:52 -209.877921 0.0000 BFGS: 193 18:14:52 -209.877921 0.0000 BFGS: 194 18:14:52 -209.877921 0.0000 BFGS: 195 18:14:52 -209.877921 0.0000 BFGS: 196 18:14:52 -209.877921 0.0000 BFGS: 197 18:14:53 -209.877921 0.0000 BFGS: 198 18:14:53 -209.877921 0.0000 BFGS: 199 18:14:53 -209.877921 0.0000 BFGS: 200 18:14:53 -209.877921 0.0000 BFGS: 201 18:14:53 -209.877921 0.0000 BFGS: 202 18:14:53 -209.877921 0.0000 Minimization converged after 202 steps. Maximum force component: 9.986519121411897e-09 eV/Angstrom Maximum stress component: 1.8992192993452004e-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', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[7.53104948e-01 0.00000000e+00 2.54360823e-01] [2.46895052e-01 0.00000000e+00 7.45639177e-01] [2.53104948e-01 5.00000000e-01 2.54360823e-01] [7.46895052e-01 5.00000000e-01 7.45639177e-01] [9.50362168e-01 0.00000000e+00 8.56114723e-01] [4.96378324e-02 0.00000000e+00 1.43885277e-01] [4.50362168e-01 5.00000000e-01 8.56114723e-01] [5.49637832e-01 5.00000000e-01 1.43885277e-01] [8.55057395e-01 0.00000000e+00 5.57599913e-01] [1.44942605e-01 0.00000000e+00 4.42400087e-01] [3.55057395e-01 5.00000000e-01 5.57599913e-01] [6.44942605e-01 5.00000000e-01 4.42400087e-01] [6.52510669e-01 0.00000000e+00 9.51031900e-01] [3.47489331e-01 0.00000000e+00 4.89681002e-02] [1.52510669e-01 5.00000000e-01 9.51031900e-01] [8.47489331e-01 5.00000000e-01 4.89681002e-02] [5.57059785e-01 3.09347539e-33 6.49055894e-01] [4.42940215e-01 0.00000000e+00 3.50944106e-01] [5.70597851e-02 5.00000000e-01 6.49055894e-01] [9.42940215e-01 5.00000000e-01 3.50944106e-01] [2.49524556e-01 0.00000000e+00 2.50771756e-01] [7.50475444e-01 0.00000000e+00 7.49228244e-01] [7.49524556e-01 5.00000000e-01 2.50771756e-01] [2.50475444e-01 5.00000000e-01 7.49228244e-01] [8.50913314e-01 0.00000000e+00 5.51673902e-02] [1.49086686e-01 0.00000000e+00 9.44832610e-01] [3.50913314e-01 5.00000000e-01 5.51673902e-02] [6.49086686e-01 5.00000000e-01 9.44832610e-01] [9.44932285e-01 3.86684423e-34 3.47046700e-01] [5.50677146e-02 0.00000000e+00 6.52953300e-01] [4.44932285e-01 5.00000000e-01 3.47046700e-01] [5.55067715e-01 5.00000000e-01 6.52953300e-01]] cellpar = Cell([[8.977666902371274, 5.055217613525e-18, -0.05465032526428578], [2.0241199664227543e-18, 3.9844996661964136, 1.0411381543467487e-17], [0.05611261709643427, 2.2984182796657104e-17, 8.917790642585643]]) forces = [[ 5.52316484e-10 -3.46006898e-27 -1.46859646e-09] [-5.52316484e-10 3.46006898e-27 1.46859646e-09] [ 5.52316484e-10 -3.46006898e-27 -1.46859646e-09] [-5.52316484e-10 3.46006898e-27 1.46859646e-09] [-1.14929662e-09 8.00221389e-27 3.36767269e-09] [ 1.14929662e-09 -8.00221389e-27 -3.36767269e-09] [-1.14929662e-09 8.00221389e-27 3.36767269e-09] [ 1.14929662e-09 -8.00221389e-27 -3.36767269e-09] [-6.76324546e-10 2.61144086e-28 2.53553525e-10] [ 6.76324546e-10 -2.61144086e-28 -2.53553525e-10] [-6.76324546e-10 2.61144086e-28 2.53553525e-10] [ 6.76324546e-10 -2.61144086e-28 -2.53553525e-10] [ 1.69341191e-09 4.35076854e-27 1.30967058e-09] [-1.69341191e-09 -4.35076854e-27 -1.30967058e-09] [ 1.69341191e-09 4.35076854e-27 1.30967058e-09] [-1.69341191e-09 -4.35076854e-27 -1.30967058e-09] [ 1.20686988e-10 4.71595645e-27 1.80522607e-09] [-1.20686988e-10 -4.71590733e-27 -1.80522607e-09] [ 1.20686988e-10 4.71595645e-27 1.80522607e-09] [-1.20686988e-10 -4.71593189e-27 -1.80522607e-09] [-3.39141232e-09 -2.78179313e-27 -3.18217391e-10] [ 3.39141232e-09 2.78178699e-27 3.18217391e-10] [-3.39141232e-09 -2.78179313e-27 -3.18217391e-10] [ 3.39141232e-09 2.78178699e-27 3.18217391e-10] [ 1.94580409e-09 -2.45761361e-26 -9.98651912e-09] [-1.94580409e-09 2.45761484e-26 9.98651912e-09] [ 1.94580409e-09 -2.45761361e-26 -9.98651912e-09] [-1.94580409e-09 2.45761484e-26 9.98651912e-09] [ 1.58383762e-09 1.86170160e-26 6.87740213e-09] [-1.58383762e-09 -1.86170160e-26 -6.87740213e-09] [ 1.58383762e-09 1.86170160e-26 6.87740213e-09] [-1.58383762e-09 -1.86170160e-26 -6.87740213e-09]] stress = [ 9.67404692e-11 -7.29296623e-11 1.89921930e-10 2.39837162e-25 -1.64875749e-10 6.79024145e-26] energy per atom = -6.558685044360552 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0