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 16:53:24 -165.426076 12.272723 BFGS: 1 16:53:25 -170.768123 7.953191 BFGS: 2 16:53:25 -172.985721 3.695563 BFGS: 3 16:53:25 -174.454036 3.065260 BFGS: 4 16:53:25 -175.688029 3.185590 BFGS: 5 16:53:25 -176.619252 3.352372 BFGS: 6 16:53:25 -177.434937 3.498215 BFGS: 7 16:53:26 -178.209550 3.625083 BFGS: 8 16:53:26 -178.955219 3.761892 BFGS: 9 16:53:26 -179.681397 3.881788 BFGS: 10 16:53:26 -180.383099 3.977737 BFGS: 11 16:53:26 -181.051764 4.053323 BFGS: 12 16:53:26 -181.683850 4.151786 BFGS: 13 16:53:26 -182.297933 4.263200 BFGS: 14 16:53:27 -182.902060 4.383519 BFGS: 15 16:53:27 -183.498051 4.486761 BFGS: 16 16:53:27 -184.087296 4.498722 BFGS: 17 16:53:27 -184.674111 4.495721 BFGS: 18 16:53:27 -185.246284 4.468675 BFGS: 19 16:53:27 -185.796049 4.407538 BFGS: 20 16:53:28 -186.317435 4.340237 BFGS: 21 16:53:28 -186.808736 4.251899 BFGS: 22 16:53:28 -187.274036 4.145024 BFGS: 23 16:53:28 -187.716617 4.027009 BFGS: 24 16:53:28 -188.138566 3.897572 BFGS: 25 16:53:28 -188.540378 3.757954 BFGS: 26 16:53:29 -188.922313 3.608887 BFGS: 27 16:53:29 -189.284585 3.452488 BFGS: 28 16:53:29 -189.627466 3.291077 BFGS: 29 16:53:29 -189.950594 3.133921 BFGS: 30 16:53:29 -190.251956 2.975515 BFGS: 31 16:53:29 -190.533501 2.818884 BFGS: 32 16:53:30 -190.796477 2.662882 BFGS: 33 16:53:30 -191.042185 2.508116 BFGS: 34 16:53:30 -191.272061 2.356446 BFGS: 35 16:53:30 -191.487062 2.214626 BFGS: 36 16:53:30 -191.684632 2.083556 BFGS: 37 16:53:31 -191.867775 1.963641 BFGS: 38 16:53:31 -192.040458 1.851654 BFGS: 39 16:53:31 -192.204545 1.744770 BFGS: 40 16:53:31 -192.362469 1.655888 BFGS: 41 16:53:31 -192.515676 1.571442 BFGS: 42 16:53:31 -192.665259 1.490758 BFGS: 43 16:53:32 -192.812405 1.415707 BFGS: 44 16:53:32 -192.958265 1.344183 BFGS: 45 16:53:32 -193.103459 1.285834 BFGS: 46 16:53:32 -193.248529 1.291103 BFGS: 47 16:53:32 -193.393966 1.295536 BFGS: 48 16:53:32 -193.540229 1.298912 BFGS: 49 16:53:33 -193.687791 1.301027 BFGS: 50 16:53:33 -193.837327 1.302579 BFGS: 51 16:53:33 -193.988670 1.304005 BFGS: 52 16:53:33 -194.141531 1.304780 BFGS: 53 16:53:33 -194.295415 1.304577 BFGS: 54 16:53:33 -194.449820 1.302811 BFGS: 55 16:53:33 -194.604569 1.298857 BFGS: 56 16:53:34 -194.759759 1.292579 BFGS: 57 16:53:34 -194.916297 1.307153 BFGS: 58 16:53:34 -195.073745 1.329557 BFGS: 59 16:53:34 -195.231188 1.350348 BFGS: 60 16:53:34 -195.388356 1.368187 BFGS: 61 16:53:34 -195.544911 1.383259 BFGS: 62 16:53:34 -195.700830 1.396314 BFGS: 63 16:53:35 -195.855755 1.409050 BFGS: 64 16:53:35 -196.010011 1.441420 BFGS: 65 16:53:35 -196.163595 1.474978 BFGS: 66 16:53:35 -196.317341 1.509445 BFGS: 67 16:53:35 -196.471031 1.546552 BFGS: 68 16:53:36 -196.623725 1.584946 BFGS: 69 16:53:36 -196.775892 1.612786 BFGS: 70 16:53:36 -196.927084 1.620449 BFGS: 71 16:53:36 -197.076822 1.599558 BFGS: 72 16:53:36 -197.223811 1.551352 BFGS: 73 16:53:36 -197.366814 1.511965 BFGS: 74 16:53:37 -197.505776 1.458124 BFGS: 75 16:53:37 -197.637018 1.383404 BFGS: 76 16:53:37 -197.761364 1.298333 BFGS: 77 16:53:37 -197.879706 1.313832 BFGS: 78 16:53:37 -197.992506 1.319427 BFGS: 79 16:53:37 -198.100853 1.314835 BFGS: 80 16:53:38 -198.207422 1.299824 BFGS: 81 16:53:38 -198.313400 1.274399 BFGS: 82 16:53:38 -198.420973 1.244943 BFGS: 83 16:53:38 -198.532700 1.218929 BFGS: 84 16:53:38 -198.645964 1.187183 BFGS: 85 16:53:38 -198.757567 1.151773 BFGS: 86 16:53:39 -198.867682 1.112781 BFGS: 87 16:53:39 -198.976378 1.070248 BFGS: 88 16:53:39 -199.083931 1.024171 BFGS: 89 16:53:39 -199.190681 0.974481 BFGS: 90 16:53:39 -199.296758 0.922547 BFGS: 91 16:53:39 -199.402227 0.889143 BFGS: 92 16:53:40 -199.507256 0.853214 BFGS: 93 16:53:40 -199.612112 0.816419 BFGS: 94 16:53:40 -199.717040 0.776947 BFGS: 95 16:53:40 -199.821290 0.724398 BFGS: 96 16:53:40 -199.919832 0.739184 BFGS: 97 16:53:40 -200.014144 0.950040 BFGS: 98 16:53:41 -200.113386 0.943997 BFGS: 99 16:53:41 -200.208405 0.844842 BFGS: 100 16:53:41 -200.294056 0.701591 BFGS: 101 16:53:41 -200.369427 0.539723 BFGS: 102 16:53:41 -200.432978 0.474831 BFGS: 103 16:53:41 -200.483747 0.440237 BFGS: 104 16:53:42 -200.527445 0.456699 BFGS: 105 16:53:42 -200.570059 0.496390 BFGS: 106 16:53:42 -200.615940 0.535833 BFGS: 107 16:53:42 -200.666790 0.562082 BFGS: 108 16:53:42 -200.719327 0.567655 BFGS: 109 16:53:42 -200.773351 0.550840 BFGS: 110 16:53:42 -200.828012 0.511275 BFGS: 111 16:53:43 -200.879191 0.451403 BFGS: 112 16:53:43 -200.926567 0.418921 BFGS: 113 16:53:43 -200.967040 0.448030 BFGS: 114 16:53:43 -201.000309 0.495231 BFGS: 115 16:53:43 -201.040518 0.518388 BFGS: 116 16:53:43 -201.085338 0.525136 BFGS: 117 16:53:43 -201.128925 0.603733 BFGS: 118 16:53:44 -201.172660 0.723258 BFGS: 119 16:53:44 -201.217209 0.852773 BFGS: 120 16:53:44 -201.425324 1.024915 BFGS: 121 16:53:44 -201.611238 1.492194 BFGS: 122 16:53:44 -201.807427 1.999144 BFGS: 123 16:53:44 -201.990016 2.399874 BFGS: 124 16:53:45 -202.156955 2.795304 BFGS: 125 16:53:45 -202.327534 3.124947 BFGS: 126 16:53:45 -202.520179 3.331601 BFGS: 127 16:53:45 -202.737819 3.363003 BFGS: 128 16:53:45 -202.958729 3.218793 BFGS: 129 16:53:45 -203.241540 2.849212 BFGS: 130 16:53:46 -203.551622 2.240414 BFGS: 131 16:53:46 -203.822231 1.202161 BFGS: 132 16:53:46 -204.010989 1.187139 BFGS: 133 16:53:46 -204.284999 1.054611 BFGS: 134 16:53:46 -204.529286 0.879691 BFGS: 135 16:53:46 -204.683374 0.778266 BFGS: 136 16:53:46 -204.784617 0.822383 BFGS: 137 16:53:46 -204.911984 0.775842 BFGS: 138 16:53:47 -204.982841 0.798059 BFGS: 139 16:53:47 -205.055445 0.706795 BFGS: 140 16:53:47 -205.120745 0.606735 BFGS: 141 16:53:47 -205.181817 0.506597 BFGS: 142 16:53:47 -205.235847 0.458335 BFGS: 143 16:53:48 -205.284449 0.458672 BFGS: 144 16:53:48 -205.328138 0.502889 BFGS: 145 16:53:48 -205.368559 0.541579 BFGS: 146 16:53:48 -205.405857 0.583193 BFGS: 147 16:53:48 -205.438638 0.638907 BFGS: 148 16:53:48 -205.471052 0.679121 BFGS: 149 16:53:49 -205.502461 0.705867 BFGS: 150 16:53:49 -205.533136 0.722611 BFGS: 151 16:53:49 -205.563896 0.728025 BFGS: 152 16:53:49 -205.594445 0.726922 BFGS: 153 16:53:49 -205.623898 0.716704 BFGS: 154 16:53:49 -205.665700 0.677798 BFGS: 155 16:53:50 -205.713996 0.613696 BFGS: 156 16:53:50 -205.754202 0.541164 BFGS: 157 16:53:50 -205.795181 0.571708 BFGS: 158 16:53:50 -205.835620 0.619809 BFGS: 159 16:53:50 -205.876919 0.646895 BFGS: 160 16:53:50 -205.918257 0.648808 BFGS: 161 16:53:51 -205.959280 0.630939 BFGS: 162 16:53:51 -205.999656 0.690324 BFGS: 163 16:53:51 -206.039741 0.764613 BFGS: 164 16:53:51 -206.079885 0.845000 BFGS: 165 16:53:51 -206.120006 0.923256 BFGS: 166 16:53:51 -206.160757 1.011296 BFGS: 167 16:53:52 -206.203093 1.095878 BFGS: 168 16:53:52 -206.246995 1.167988 BFGS: 169 16:53:52 -206.310838 1.292153 BFGS: 170 16:53:52 -206.375405 1.408236 BFGS: 171 16:53:52 -206.435883 1.496821 BFGS: 172 16:53:53 -206.501982 1.605455 BFGS: 173 16:53:53 -206.560332 1.692441 BFGS: 174 16:53:53 -206.618030 1.780203 BFGS: 175 16:53:53 -206.677698 1.867325 BFGS: 176 16:53:53 -206.739991 1.953034 BFGS: 177 16:53:53 -206.803537 2.031841 BFGS: 178 16:53:53 -206.871987 2.101396 BFGS: 179 16:53:54 -206.939124 2.104362 BFGS: 180 16:53:54 -206.988715 2.062944 BFGS: 181 16:53:54 -207.036833 1.983392 BFGS: 182 16:53:54 -207.096324 1.949823 BFGS: 183 16:53:54 -207.182439 1.899418 BFGS: 184 16:53:54 -207.285360 1.823327 BFGS: 185 16:53:55 -207.412680 1.742194 BFGS: 186 16:53:55 -207.563291 1.642665 BFGS: 187 16:53:55 -207.744142 1.564784 BFGS: 188 16:53:55 -207.955542 1.561106 BFGS: 189 16:53:55 -208.196202 1.515240 BFGS: 190 16:53:56 -208.456376 1.426210 BFGS: 191 16:53:56 -208.707126 1.325610 BFGS: 192 16:53:56 -208.923103 1.230074 BFGS: 193 16:53:56 -209.102920 1.134439 BFGS: 194 16:53:56 -209.254461 1.034533 BFGS: 195 16:53:56 -209.378420 0.932306 BFGS: 196 16:53:57 -209.475831 0.859656 BFGS: 197 16:53:57 -209.543179 0.761583 BFGS: 198 16:53:57 -209.606822 0.674177 BFGS: 199 16:53:57 -209.652675 0.569852 BFGS: 200 16:53:57 -209.689602 0.478896 BFGS: 201 16:53:57 -209.718814 0.386500 BFGS: 202 16:53:58 -209.745501 0.303098 BFGS: 203 16:53:58 -209.774383 0.301398 BFGS: 204 16:53:58 -209.808510 0.280344 BFGS: 205 16:53:58 -209.835627 0.236186 BFGS: 206 16:53:58 -209.851606 0.202248 BFGS: 207 16:53:58 -209.856968 0.170638 BFGS: 208 16:53:59 -209.862085 0.140017 BFGS: 209 16:53:59 -209.867048 0.130722 BFGS: 210 16:53:59 -209.869343 0.185751 BFGS: 211 16:53:59 -209.869889 0.155102 BFGS: 212 16:53:59 -209.871809 0.135896 BFGS: 213 16:53:59 -209.872815 0.119013 BFGS: 214 16:54:00 -209.872435 0.238707 BFGS: 215 16:54:00 -209.874684 0.080471 BFGS: 216 16:54:00 -209.875454 0.071275 BFGS: 217 16:54:00 -209.876573 0.037518 BFGS: 218 16:54:00 -209.876778 0.035071 BFGS: 219 16:54:00 -209.877385 0.034063 BFGS: 220 16:54:01 -209.877512 0.040329 BFGS: 221 16:54:01 -209.877569 0.043242 BFGS: 222 16:54:01 -209.877603 0.041815 BFGS: 223 16:54:01 -209.877649 0.036473 BFGS: 224 16:54:01 -209.877681 0.030534 BFGS: 225 16:54:01 -209.877701 0.026444 BFGS: 226 16:54:02 -209.877713 0.024929 BFGS: 227 16:54:02 -209.877723 0.024558 BFGS: 228 16:54:02 -209.877731 0.024622 BFGS: 229 16:54:02 -209.877738 0.024604 BFGS: 230 16:54:02 -209.877746 0.024215 BFGS: 231 16:54:02 -209.877753 0.023355 BFGS: 232 16:54:03 -209.877758 0.022374 BFGS: 233 16:54:03 -209.877760 0.021739 BFGS: 234 16:54:03 -209.877762 0.021382 BFGS: 235 16:54:03 -209.877764 0.021024 BFGS: 236 16:54:03 -209.877767 0.020527 BFGS: 237 16:54:03 -209.877769 0.019984 BFGS: 238 16:54:04 -209.877771 0.019643 BFGS: 239 16:54:04 -209.877771 0.019498 BFGS: 240 16:54:04 -209.877773 0.019416 BFGS: 241 16:54:04 -209.877774 0.019364 BFGS: 242 16:54:04 -209.877778 0.019401 BFGS: 243 16:54:04 -209.877781 0.019569 BFGS: 244 16:54:05 -209.877785 0.019728 BFGS: 245 16:54:05 -209.877788 0.019729 BFGS: 246 16:54:05 -209.877792 0.019477 BFGS: 247 16:54:05 -209.877800 0.018673 BFGS: 248 16:54:05 -209.877812 0.016977 BFGS: 249 16:54:05 -209.877826 0.014666 BFGS: 250 16:54:06 -209.877837 0.012740 BFGS: 251 16:54:06 -209.877845 0.011491 BFGS: 252 16:54:06 -209.877855 0.010378 BFGS: 253 16:54:06 -209.877867 0.010604 BFGS: 254 16:54:06 -209.877878 0.011193 BFGS: 255 16:54:06 -209.877885 0.010526 BFGS: 256 16:54:07 -209.877890 0.009132 BFGS: 257 16:54:07 -209.877897 0.006943 BFGS: 258 16:54:07 -209.877906 0.005498 BFGS: 259 16:54:07 -209.877912 0.004168 BFGS: 260 16:54:07 -209.877915 0.003136 BFGS: 261 16:54:07 -209.877917 0.002432 BFGS: 262 16:54:08 -209.877919 0.001845 BFGS: 263 16:54:08 -209.877921 0.000912 BFGS: 264 16:54:08 -209.877921 0.000607 BFGS: 265 16:54:08 -209.877921 0.000518 BFGS: 266 16:54:08 -209.877921 0.000431 BFGS: 267 16:54:08 -209.877921 0.000295 BFGS: 268 16:54:09 -209.877921 0.000135 BFGS: 269 16:54:09 -209.877921 0.000103 BFGS: 270 16:54:09 -209.877921 0.000048 BFGS: 271 16:54:09 -209.877921 0.000015 BFGS: 272 16:54:09 -209.877921 0.000003 BFGS: 273 16:54:09 -209.877921 0.000001 BFGS: 274 16:54:10 -209.877921 0.000000 BFGS: 275 16:54:10 -209.877921 0.000000 BFGS: 276 16:54:10 -209.877921 0.000000 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 16:54:33 -189.108885 3.961322 BFGS: 1 16:54:34 -190.713458 4.219912 BFGS: 2 16:54:34 -191.925139 4.256233 BFGS: 3 16:54:34 -192.966481 4.278656 BFGS: 4 16:54:34 -193.887486 4.294232 BFGS: 5 16:54:34 -194.722785 4.333013 BFGS: 6 16:54:34 -195.496025 4.352847 BFGS: 7 16:54:35 -196.213133 4.357426 BFGS: 8 16:54:35 -196.881881 4.357710 BFGS: 9 16:54:35 -197.507688 4.348184 BFGS: 10 16:54:35 -198.094758 4.324911 BFGS: 11 16:54:35 -198.647858 4.289725 BFGS: 12 16:54:36 -199.171115 4.246218 BFGS: 13 16:54:36 -199.668376 4.198687 BFGS: 14 16:54:36 -200.143961 4.148712 BFGS: 15 16:54:36 -200.602628 4.094553 BFGS: 16 16:54:36 -201.045516 4.035933 BFGS: 17 16:54:36 -201.473435 3.971599 BFGS: 18 16:54:37 -201.885897 3.900593 BFGS: 19 16:54:37 -202.283143 3.825516 BFGS: 20 16:54:37 -202.664881 3.746648 BFGS: 21 16:54:37 -203.031607 3.663408 BFGS: 22 16:54:37 -203.383236 3.576812 BFGS: 23 16:54:38 -203.720813 3.486952 BFGS: 24 16:54:38 -204.044534 3.400029 BFGS: 25 16:54:38 -204.356121 3.315683 BFGS: 26 16:54:38 -204.655470 3.229213 BFGS: 27 16:54:38 -204.944178 3.140167 BFGS: 28 16:54:38 -205.221806 3.049540 BFGS: 29 16:54:38 -205.489841 2.956281 BFGS: 30 16:54:39 -205.747415 2.862488 BFGS: 31 16:54:39 -205.996118 2.765344 BFGS: 32 16:54:39 -206.234857 2.668675 BFGS: 33 16:54:39 -206.465117 2.568104 BFGS: 34 16:54:39 -206.685968 2.468584 BFGS: 35 16:54:39 -206.898472 2.365309 BFGS: 36 16:54:40 -207.102436 2.271289 BFGS: 37 16:54:40 -207.298565 2.174428 BFGS: 38 16:54:40 -207.486974 2.078141 BFGS: 39 16:54:40 -207.668115 1.979513 BFGS: 40 16:54:40 -207.841766 1.880539 BFGS: 41 16:54:40 -208.008004 1.779421 BFGS: 42 16:54:40 -208.166652 1.678403 BFGS: 43 16:54:41 -208.317535 1.575776 BFGS: 44 16:54:41 -208.460697 1.473140 BFGS: 45 16:54:41 -208.596073 1.369347 BFGS: 46 16:54:41 -208.723701 1.265090 BFGS: 47 16:54:41 -208.843508 1.160505 BFGS: 48 16:54:41 -208.955492 1.055203 BFGS: 49 16:54:42 -209.059588 0.949905 BFGS: 50 16:54:42 -209.155867 0.848461 BFGS: 51 16:54:42 -209.244472 0.811412 BFGS: 52 16:54:42 -209.325481 0.799387 BFGS: 53 16:54:42 -209.398994 0.784912 BFGS: 54 16:54:42 -209.465211 0.759153 BFGS: 55 16:54:42 -209.523865 0.730859 BFGS: 56 16:54:43 -209.575230 0.705261 BFGS: 57 16:54:43 -209.619796 0.674531 BFGS: 58 16:54:43 -209.657711 0.640832 BFGS: 59 16:54:43 -209.689419 0.602517 BFGS: 60 16:54:43 -209.715458 0.556909 BFGS: 61 16:54:43 -209.737126 0.499009 BFGS: 62 16:54:43 -209.755029 0.436765 BFGS: 63 16:54:44 -209.772791 0.362428 BFGS: 64 16:54:44 -209.793575 0.313736 BFGS: 65 16:54:44 -209.818594 0.265617 BFGS: 66 16:54:44 -209.826605 0.777697 BFGS: 67 16:54:44 -209.855022 0.193443 BFGS: 68 16:54:44 -209.859760 0.159551 BFGS: 69 16:54:44 -209.862553 0.151502 BFGS: 70 16:54:45 -209.870036 0.084335 BFGS: 71 16:54:45 -209.873064 0.054919 BFGS: 72 16:54:45 -209.874299 0.056834 BFGS: 73 16:54:45 -209.875204 0.054318 BFGS: 74 16:54:45 -209.876390 0.038877 BFGS: 75 16:54:45 -209.877174 0.024436 BFGS: 76 16:54:45 -209.877465 0.038952 BFGS: 77 16:54:45 -209.877650 0.016441 BFGS: 78 16:54:46 -209.877741 0.011732 BFGS: 79 16:54:46 -209.877843 0.012103 BFGS: 80 16:54:46 -209.877874 0.008224 BFGS: 81 16:54:46 -209.877888 0.005457 BFGS: 82 16:54:46 -209.877899 0.007664 BFGS: 83 16:54:46 -209.877910 0.007124 BFGS: 84 16:54:46 -209.877915 0.002907 BFGS: 85 16:54:46 -209.877916 0.002066 BFGS: 86 16:54:47 -209.877917 0.001998 BFGS: 87 16:54:47 -209.877918 0.002499 BFGS: 88 16:54:47 -209.877919 0.001561 BFGS: 89 16:54:47 -209.877919 0.001553 BFGS: 90 16:54:47 -209.877920 0.001519 BFGS: 91 16:54:47 -209.877920 0.001387 BFGS: 92 16:54:47 -209.877921 0.001235 BFGS: 93 16:54:48 -209.877921 0.000689 BFGS: 94 16:54:48 -209.877921 0.000643 BFGS: 95 16:54:48 -209.877921 0.000930 BFGS: 96 16:54:48 -209.877921 0.000851 BFGS: 97 16:54:48 -209.877921 0.000379 BFGS: 98 16:54:48 -209.877921 0.000198 BFGS: 99 16:54:48 -209.877921 0.000188 BFGS: 100 16:54:48 -209.877921 0.000177 BFGS: 101 16:54:49 -209.877921 0.000108 BFGS: 102 16:54:49 -209.877921 0.000035 BFGS: 103 16:54:49 -209.877921 0.000023 BFGS: 104 16:54:49 -209.877921 0.000018 BFGS: 105 16:54:49 -209.877921 0.000018 BFGS: 106 16:54:49 -209.877921 0.000014 BFGS: 107 16:54:49 -209.877921 0.000014 BFGS: 108 16:54:50 -209.877921 0.000013 BFGS: 109 16:54:50 -209.877921 0.000012 BFGS: 110 16:54:50 -209.877921 0.000011 BFGS: 111 16:54:50 -209.877921 0.000008 BFGS: 112 16:54:50 -209.877921 0.000006 BFGS: 113 16:54:50 -209.877921 0.000005 BFGS: 114 16:54:50 -209.877921 0.000005 BFGS: 115 16:54:51 -209.877921 0.000004 BFGS: 116 16:54:51 -209.877921 0.000001 BFGS: 117 16:54:51 -209.877921 0.000001 BFGS: 118 16:54:51 -209.877921 0.000001 BFGS: 119 16:54:51 -209.877921 0.000001 BFGS: 120 16:54:51 -209.877921 0.000001 BFGS: 121 16:54:51 -209.877921 0.000001 BFGS: 122 16:54:52 -209.877921 0.000000 BFGS: 123 16:54:52 -209.877921 0.000000 BFGS: 124 16:54:52 -209.877921 0.000000 BFGS: 125 16:54:52 -209.877921 0.000000 BFGS: 126 16:54:52 -209.877921 0.000000 BFGS: 127 16:54:52 -209.877921 0.000000 BFGS: 128 16:54:52 -209.877921 0.000000 BFGS: 129 16:54:53 -209.877921 0.000000 BFGS: 130 16:54:53 -209.877921 0.000000 BFGS: 131 16:54:53 -209.877921 0.000000 BFGS: 132 16:54:53 -209.877921 0.000000 BFGS: 133 16:54:53 -209.877921 0.000000 BFGS: 134 16:54:53 -209.877921 0.000000 BFGS: 135 16:54:53 -209.877921 0.000000 BFGS: 136 16:54:54 -209.877921 0.000000 BFGS: 137 16:54:54 -209.877921 0.000000 BFGS: 138 16:54:54 -209.877921 0.000000 BFGS: 139 16:54:54 -209.877921 0.000000 BFGS: 140 16:54:54 -209.877921 0.000000 BFGS: 141 16:54:54 -209.877921 0.000000 BFGS: 142 16:54:55 -209.877921 0.000000 BFGS: 143 16:54:55 -209.877921 0.000000 BFGS: 144 16:54:55 -209.877921 0.000000 BFGS: 145 16:54:55 -209.877921 0.000000 BFGS: 146 16:54:55 -209.877921 0.000000 BFGS: 147 16:54:55 -209.877921 0.000000 BFGS: 148 16:54:55 -209.877921 0.000000 BFGS: 149 16:54:56 -209.877921 0.000000 BFGS: 150 16:54:56 -209.877921 0.000000 BFGS: 151 16:54:56 -209.877921 0.000000 BFGS: 152 16:54:56 -209.877921 0.000000 BFGS: 153 16:54:56 -209.877921 0.000000 BFGS: 154 16:54:56 -209.877921 0.000000 BFGS: 155 16:54:56 -209.877921 0.000000 BFGS: 156 16:54:57 -209.877921 0.000000 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 16:55:20 -179.884567 13.019365 BFGS: 1 16:55:20 -184.994853 5.252496 BFGS: 2 16:55:20 -186.751072 4.462390 BFGS: 3 16:55:20 -187.810736 4.373192 BFGS: 4 16:55:21 -188.527891 4.317885 BFGS: 5 16:55:21 -189.108117 4.327301 BFGS: 6 16:55:21 -189.620301 4.353135 BFGS: 7 16:55:21 -190.102715 4.395501 BFGS: 8 16:55:21 -190.571611 4.437494 BFGS: 9 16:55:21 -191.034190 4.508182 BFGS: 10 16:55:21 -191.494750 4.583152 BFGS: 11 16:55:22 -191.952465 4.655041 BFGS: 12 16:55:22 -192.407011 4.721296 BFGS: 13 16:55:22 -192.857915 4.781067 BFGS: 14 16:55:22 -193.305137 4.833636 BFGS: 15 16:55:22 -193.748495 4.877630 BFGS: 16 16:55:22 -194.187600 4.913019 BFGS: 17 16:55:23 -194.622077 4.940325 BFGS: 18 16:55:23 -195.051695 4.959084 BFGS: 19 16:55:23 -195.475528 4.971389 BFGS: 20 16:55:23 -195.893194 4.977304 BFGS: 21 16:55:23 -196.304138 4.976813 BFGS: 22 16:55:23 -196.707654 4.969617 BFGS: 23 16:55:24 -197.103244 4.955717 BFGS: 24 16:55:24 -197.490660 4.935546 BFGS: 25 16:55:24 -197.869594 4.909126 BFGS: 26 16:55:24 -198.240107 4.876489 BFGS: 27 16:55:24 -198.602587 4.837717 BFGS: 28 16:55:24 -198.957193 4.793182 BFGS: 29 16:55:25 -199.304010 4.743263 BFGS: 30 16:55:25 -199.643030 4.689111 BFGS: 31 16:55:25 -199.973496 4.631137 BFGS: 32 16:55:25 -200.296171 4.572752 BFGS: 33 16:55:25 -200.612563 4.512976 BFGS: 34 16:55:25 -200.923058 4.451073 BFGS: 35 16:55:25 -201.227801 4.386876 BFGS: 36 16:55:26 -201.526875 4.320285 BFGS: 37 16:55:26 -201.820301 4.251031 BFGS: 38 16:55:26 -202.107973 4.178422 BFGS: 39 16:55:26 -202.389717 4.102379 BFGS: 40 16:55:26 -202.665332 4.022540 BFGS: 41 16:55:26 -202.934596 3.938797 BFGS: 42 16:55:27 -203.197597 3.858597 BFGS: 43 16:55:27 -203.454585 3.777363 BFGS: 44 16:55:27 -203.705402 3.692979 BFGS: 45 16:55:27 -203.949925 3.605154 BFGS: 46 16:55:27 -204.188134 3.514659 BFGS: 47 16:55:27 -204.420146 3.421991 BFGS: 48 16:55:27 -204.645891 3.326460 BFGS: 49 16:55:28 -204.865127 3.227693 BFGS: 50 16:55:28 -205.077854 3.126223 BFGS: 51 16:55:28 -205.284156 3.023110 BFGS: 52 16:55:28 -205.484142 2.919893 BFGS: 53 16:55:28 -205.677817 2.815397 BFGS: 54 16:55:28 -205.865505 2.716282 BFGS: 55 16:55:28 -206.047549 2.616973 BFGS: 56 16:55:29 -206.223993 2.516299 BFGS: 57 16:55:29 -206.394871 2.413971 BFGS: 58 16:55:29 -206.560254 2.310132 BFGS: 59 16:55:29 -206.720182 2.205030 BFGS: 60 16:55:29 -206.874668 2.098720 BFGS: 61 16:55:29 -207.023725 1.991380 BFGS: 62 16:55:30 -207.167415 1.883499 BFGS: 63 16:55:30 -207.305767 1.776661 BFGS: 64 16:55:30 -207.438715 1.669993 BFGS: 65 16:55:30 -207.566266 1.562496 BFGS: 66 16:55:30 -207.688512 1.459839 BFGS: 67 16:55:30 -207.805604 1.433117 BFGS: 68 16:55:31 -207.917721 1.404526 BFGS: 69 16:55:31 -208.024956 1.374121 BFGS: 70 16:55:31 -208.127461 1.341887 BFGS: 71 16:55:31 -208.225410 1.307778 BFGS: 72 16:55:31 -208.318979 1.271727 BFGS: 73 16:55:31 -208.408365 1.233637 BFGS: 74 16:55:32 -208.493794 1.193493 BFGS: 75 16:55:32 -208.575531 1.151252 BFGS: 76 16:55:32 -208.653911 1.106774 BFGS: 77 16:55:32 -208.729342 1.060108 BFGS: 78 16:55:32 -208.802193 1.011033 BFGS: 79 16:55:32 -208.872892 0.959154 BFGS: 80 16:55:33 -208.941806 0.914400 BFGS: 81 16:55:33 -209.008945 0.865441 BFGS: 82 16:55:33 -209.075803 0.810189 BFGS: 83 16:55:33 -209.143652 0.847122 BFGS: 84 16:55:33 -209.213823 0.883080 BFGS: 85 16:55:33 -209.279827 0.904827 BFGS: 86 16:55:34 -209.342989 0.911613 BFGS: 87 16:55:34 -209.405600 0.901928 BFGS: 88 16:55:34 -209.468749 0.859792 BFGS: 89 16:55:34 -209.503840 1.019856 BFGS: 90 16:55:34 -209.565716 0.952568 BFGS: 91 16:55:35 -209.643646 0.807732 BFGS: 92 16:55:35 -209.707815 0.651904 BFGS: 93 16:55:35 -209.758524 0.497697 BFGS: 94 16:55:35 -209.796270 0.374748 BFGS: 95 16:55:35 -209.822846 0.285178 BFGS: 96 16:55:35 -209.840106 0.218868 BFGS: 97 16:55:36 -209.846124 0.302749 BFGS: 98 16:55:36 -209.853095 0.175142 BFGS: 99 16:55:36 -209.860232 0.167959 BFGS: 100 16:55:36 -209.870450 0.103391 BFGS: 101 16:55:36 -209.871154 0.088026 BFGS: 102 16:55:36 -209.872490 0.100079 BFGS: 103 16:55:37 -209.874243 0.104611 BFGS: 104 16:55:37 -209.875434 0.072129 BFGS: 105 16:55:37 -209.876087 0.044055 BFGS: 106 16:55:37 -209.876574 0.061808 BFGS: 107 16:55:37 -209.877073 0.064128 BFGS: 108 16:55:37 -209.877457 0.033092 BFGS: 109 16:55:38 -209.877675 0.022633 BFGS: 110 16:55:38 -209.877792 0.028809 BFGS: 111 16:55:38 -209.877854 0.022436 BFGS: 112 16:55:38 -209.877881 0.006760 BFGS: 113 16:55:38 -209.877891 0.005829 BFGS: 114 16:55:38 -209.877897 0.007536 BFGS: 115 16:55:39 -209.877902 0.006535 BFGS: 116 16:55:39 -209.877905 0.006334 BFGS: 117 16:55:39 -209.877908 0.005633 BFGS: 118 16:55:39 -209.877912 0.008415 BFGS: 119 16:55:39 -209.877915 0.007519 BFGS: 120 16:55:39 -209.877918 0.003656 BFGS: 121 16:55:40 -209.877919 0.001476 BFGS: 122 16:55:40 -209.877919 0.003294 BFGS: 123 16:55:40 -209.877920 0.004244 BFGS: 124 16:55:40 -209.877921 0.002637 BFGS: 125 16:55:40 -209.877921 0.000825 BFGS: 126 16:55:40 -209.877921 0.000333 BFGS: 127 16:55:41 -209.877921 0.000580 BFGS: 128 16:55:41 -209.877921 0.000583 BFGS: 129 16:55:41 -209.877921 0.000299 BFGS: 130 16:55:41 -209.877921 0.000072 BFGS: 131 16:55:41 -209.877921 0.000060 BFGS: 132 16:55:41 -209.877921 0.000088 BFGS: 133 16:55:42 -209.877921 0.000062 BFGS: 134 16:55:42 -209.877921 0.000026 BFGS: 135 16:55:42 -209.877921 0.000021 BFGS: 136 16:55:42 -209.877921 0.000019 BFGS: 137 16:55:42 -209.877921 0.000019 BFGS: 138 16:55:42 -209.877921 0.000014 BFGS: 139 16:55:43 -209.877921 0.000014 BFGS: 140 16:55:43 -209.877921 0.000014 BFGS: 141 16:55:43 -209.877921 0.000019 BFGS: 142 16:55:43 -209.877921 0.000017 BFGS: 143 16:55:43 -209.877921 0.000008 BFGS: 144 16:55:43 -209.877921 0.000004 BFGS: 145 16:55:44 -209.877921 0.000003 BFGS: 146 16:55:44 -209.877921 0.000005 BFGS: 147 16:55:44 -209.877921 0.000003 BFGS: 148 16:55:44 -209.877921 0.000001 BFGS: 149 16:55:44 -209.877921 0.000001 BFGS: 150 16:55:44 -209.877921 0.000001 BFGS: 151 16:55:45 -209.877921 0.000000 BFGS: 152 16:55:45 -209.877921 0.000000 BFGS: 153 16:55:45 -209.877921 0.000000 BFGS: 154 16:55:45 -209.877921 0.000000 BFGS: 155 16:55:45 -209.877921 0.000000 BFGS: 156 16:55:45 -209.877921 0.000000 BFGS: 157 16:55:46 -209.877921 0.000000 BFGS: 158 16:55:46 -209.877921 0.000000 BFGS: 159 16:55:46 -209.877921 0.000000 BFGS: 160 16:55:46 -209.877921 0.000000 BFGS: 161 16:55:46 -209.877921 0.000000 BFGS: 162 16:55:46 -209.877921 0.000000 BFGS: 163 16:55:47 -209.877921 0.000000 BFGS: 164 16:55:47 -209.877921 0.000000 BFGS: 165 16:55:47 -209.877921 0.000000 BFGS: 166 16:55:47 -209.877921 0.000000 BFGS: 167 16:55:47 -209.877921 0.000000 BFGS: 168 16:55:47 -209.877921 0.000000 BFGS: 169 16:55:48 -209.877921 0.000000 BFGS: 170 16:55:48 -209.877921 0.000000 BFGS: 171 16:55:48 -209.877921 0.000000 BFGS: 172 16:55:48 -209.877921 0.000000 BFGS: 173 16:55:48 -209.877921 0.000000 BFGS: 174 16:55:48 -209.877921 0.000000 BFGS: 175 16:55:49 -209.877921 0.000000 BFGS: 176 16:55:49 -209.877921 0.000000 BFGS: 177 16:55:49 -209.877921 0.000000 BFGS: 178 16:55:49 -209.877921 0.000000 BFGS: 179 16:55:49 -209.877921 0.000000 BFGS: 180 16:55:49 -209.877921 0.000000 BFGS: 181 16:55:49 -209.877921 0.000000 BFGS: 182 16:55:50 -209.877921 0.000000 BFGS: 183 16:55:50 -209.877921 0.000000 BFGS: 184 16:55:50 -209.877921 0.000000 BFGS: 185 16:55:50 -209.877921 0.000000 BFGS: 186 16:55:50 -209.877921 0.000000 BFGS: 187 16:55:50 -209.877921 0.000000 BFGS: 188 16:55:51 -209.877921 0.000000 BFGS: 189 16:55:51 -209.877921 0.000000 BFGS: 190 16:55:51 -209.877921 0.000000 BFGS: 191 16:55:51 -209.877921 0.000000 BFGS: 192 16:55:51 -209.877921 0.000000 BFGS: 193 16:55:51 -209.877921 0.000000 BFGS: 194 16:55:51 -209.877921 0.000000 BFGS: 195 16:55:52 -209.877921 0.000000 BFGS: 196 16:55:52 -209.877921 0.000000 BFGS: 197 16:55:52 -209.877921 0.000000 BFGS: 198 16:55:52 -209.877921 0.000000 BFGS: 199 16:55:52 -209.877921 0.000000 BFGS: 200 16:55:52 -209.877921 0.000000 BFGS: 201 16:55:52 -209.877921 0.000000 BFGS: 202 16:55:53 -209.877921 0.000000 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