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 16:00:57 -165.426076 12.272723 BFGS: 1 16:00:57 -170.768123 7.953191 BFGS: 2 16:00:58 -172.985721 3.695563 BFGS: 3 16:00:58 -174.454036 3.065260 BFGS: 4 16:00:58 -175.688029 3.185590 BFGS: 5 16:00:58 -176.619252 3.352372 BFGS: 6 16:00:58 -177.434937 3.498215 BFGS: 7 16:00:58 -178.209550 3.625083 BFGS: 8 16:00:58 -178.955219 3.761892 BFGS: 9 16:00:58 -179.681397 3.881788 BFGS: 10 16:00:58 -180.383099 3.977737 BFGS: 11 16:00:58 -181.051764 4.053323 BFGS: 12 16:00:58 -181.683850 4.151786 BFGS: 13 16:00:58 -182.297933 4.263200 BFGS: 14 16:00:58 -182.902060 4.383519 BFGS: 15 16:00:58 -183.498051 4.486761 BFGS: 16 16:00:58 -184.087296 4.498722 BFGS: 17 16:00:58 -184.674111 4.495721 BFGS: 18 16:00:58 -185.246284 4.468675 BFGS: 19 16:00:58 -185.796049 4.407538 BFGS: 20 16:00:58 -186.317435 4.340237 BFGS: 21 16:00:58 -186.808736 4.251899 BFGS: 22 16:00:58 -187.274036 4.145024 BFGS: 23 16:00:58 -187.716617 4.027009 BFGS: 24 16:00:58 -188.138566 3.897572 BFGS: 25 16:00:58 -188.540378 3.757954 BFGS: 26 16:00:58 -188.922313 3.608887 BFGS: 27 16:00:58 -189.284585 3.452488 BFGS: 28 16:00:58 -189.627466 3.291077 BFGS: 29 16:00:58 -189.950594 3.133921 BFGS: 30 16:00:58 -190.251956 2.975515 BFGS: 31 16:00:58 -190.533501 2.818884 BFGS: 32 16:00:58 -190.796477 2.662882 BFGS: 33 16:00:59 -191.042185 2.508116 BFGS: 34 16:00:59 -191.272061 2.356446 BFGS: 35 16:00:59 -191.487062 2.214626 BFGS: 36 16:00:59 -191.684632 2.083556 BFGS: 37 16:00:59 -191.867775 1.963641 BFGS: 38 16:00:59 -192.040458 1.851654 BFGS: 39 16:00:59 -192.204545 1.744770 BFGS: 40 16:00:59 -192.362469 1.655888 BFGS: 41 16:00:59 -192.515676 1.571442 BFGS: 42 16:00:59 -192.665259 1.490758 BFGS: 43 16:00:59 -192.812405 1.415707 BFGS: 44 16:00:59 -192.958265 1.344183 BFGS: 45 16:00:59 -193.103459 1.285834 BFGS: 46 16:00:59 -193.248529 1.291103 BFGS: 47 16:00:59 -193.393966 1.295536 BFGS: 48 16:00:59 -193.540229 1.298912 BFGS: 49 16:00:59 -193.687791 1.301027 BFGS: 50 16:01:00 -193.837327 1.302579 BFGS: 51 16:01:00 -193.988670 1.304005 BFGS: 52 16:01:00 -194.141531 1.304780 BFGS: 53 16:01:00 -194.295415 1.304577 BFGS: 54 16:01:00 -194.449820 1.302811 BFGS: 55 16:01:00 -194.604569 1.298857 BFGS: 56 16:01:00 -194.759759 1.292579 BFGS: 57 16:01:00 -194.916297 1.307153 BFGS: 58 16:01:00 -195.073745 1.329557 BFGS: 59 16:01:00 -195.231188 1.350348 BFGS: 60 16:01:00 -195.388356 1.368187 BFGS: 61 16:01:00 -195.544911 1.383259 BFGS: 62 16:01:01 -195.700830 1.396314 BFGS: 63 16:01:01 -195.855755 1.409050 BFGS: 64 16:01:01 -196.010011 1.441420 BFGS: 65 16:01:01 -196.163595 1.474978 BFGS: 66 16:01:01 -196.317341 1.509445 BFGS: 67 16:01:01 -196.471031 1.546552 BFGS: 68 16:01:01 -196.623725 1.584946 BFGS: 69 16:01:01 -196.775892 1.612786 BFGS: 70 16:01:02 -196.927084 1.620449 BFGS: 71 16:01:02 -197.076822 1.599558 BFGS: 72 16:01:02 -197.223811 1.551352 BFGS: 73 16:01:02 -197.366814 1.511965 BFGS: 74 16:01:02 -197.505776 1.458124 BFGS: 75 16:01:02 -197.637018 1.383404 BFGS: 76 16:01:02 -197.761364 1.298333 BFGS: 77 16:01:02 -197.879706 1.313832 BFGS: 78 16:01:03 -197.992506 1.319427 BFGS: 79 16:01:03 -198.100853 1.314835 BFGS: 80 16:01:03 -198.207422 1.299824 BFGS: 81 16:01:03 -198.313400 1.274399 BFGS: 82 16:01:03 -198.420973 1.244943 BFGS: 83 16:01:03 -198.532700 1.218929 BFGS: 84 16:01:03 -198.645964 1.187183 BFGS: 85 16:01:03 -198.757567 1.151773 BFGS: 86 16:01:03 -198.867682 1.112781 BFGS: 87 16:01:03 -198.976378 1.070248 BFGS: 88 16:01:03 -199.083931 1.024171 BFGS: 89 16:01:03 -199.190681 0.974481 BFGS: 90 16:01:03 -199.296758 0.922547 BFGS: 91 16:01:03 -199.402227 0.889143 BFGS: 92 16:01:04 -199.507256 0.853214 BFGS: 93 16:01:04 -199.612112 0.816419 BFGS: 94 16:01:04 -199.717040 0.776947 BFGS: 95 16:01:04 -199.821290 0.724398 BFGS: 96 16:01:04 -199.919832 0.739184 BFGS: 97 16:01:04 -200.014144 0.950040 BFGS: 98 16:01:04 -200.113386 0.943997 BFGS: 99 16:01:04 -200.208405 0.844842 BFGS: 100 16:01:04 -200.294056 0.701591 BFGS: 101 16:01:04 -200.369427 0.539723 BFGS: 102 16:01:04 -200.432978 0.474831 BFGS: 103 16:01:04 -200.483747 0.440237 BFGS: 104 16:01:05 -200.527445 0.456699 BFGS: 105 16:01:05 -200.570059 0.496390 BFGS: 106 16:01:05 -200.615940 0.535833 BFGS: 107 16:01:05 -200.666790 0.562082 BFGS: 108 16:01:05 -200.719327 0.567655 BFGS: 109 16:01:05 -200.773351 0.550840 BFGS: 110 16:01:05 -200.828012 0.511275 BFGS: 111 16:01:05 -200.879191 0.451403 BFGS: 112 16:01:05 -200.926567 0.418921 BFGS: 113 16:01:05 -200.967040 0.448030 BFGS: 114 16:01:05 -201.000309 0.495231 BFGS: 115 16:01:05 -201.040518 0.518388 BFGS: 116 16:01:05 -201.085338 0.525136 BFGS: 117 16:01:05 -201.128925 0.603733 BFGS: 118 16:01:05 -201.172660 0.723258 BFGS: 119 16:01:05 -201.217209 0.852773 BFGS: 120 16:01:06 -201.425324 1.024915 BFGS: 121 16:01:06 -201.611238 1.492194 BFGS: 122 16:01:06 -201.807427 1.999144 BFGS: 123 16:01:06 -201.990016 2.399874 BFGS: 124 16:01:06 -202.156955 2.795304 BFGS: 125 16:01:06 -202.327534 3.124947 BFGS: 126 16:01:06 -202.520179 3.331601 BFGS: 127 16:01:06 -202.737819 3.363003 BFGS: 128 16:01:06 -202.958729 3.218793 BFGS: 129 16:01:06 -203.241540 2.849212 BFGS: 130 16:01:06 -203.551622 2.240414 BFGS: 131 16:01:07 -203.822231 1.202161 BFGS: 132 16:01:07 -204.010989 1.187139 BFGS: 133 16:01:07 -204.284999 1.054611 BFGS: 134 16:01:07 -204.529286 0.879691 BFGS: 135 16:01:07 -204.683374 0.778266 BFGS: 136 16:01:07 -204.784617 0.822383 BFGS: 137 16:01:07 -204.911984 0.775842 BFGS: 138 16:01:07 -204.982841 0.798059 BFGS: 139 16:01:08 -205.055445 0.706795 BFGS: 140 16:01:08 -205.120745 0.606735 BFGS: 141 16:01:08 -205.181817 0.506597 BFGS: 142 16:01:08 -205.235847 0.458335 BFGS: 143 16:01:08 -205.284449 0.458672 BFGS: 144 16:01:08 -205.328138 0.502889 BFGS: 145 16:01:09 -205.368559 0.541579 BFGS: 146 16:01:09 -205.405857 0.583193 BFGS: 147 16:01:09 -205.438638 0.638907 BFGS: 148 16:01:09 -205.471052 0.679121 BFGS: 149 16:01:09 -205.502461 0.705867 BFGS: 150 16:01:09 -205.533136 0.722611 BFGS: 151 16:01:09 -205.563896 0.728025 BFGS: 152 16:01:09 -205.594445 0.726922 BFGS: 153 16:01:09 -205.623898 0.716704 BFGS: 154 16:01:09 -205.665700 0.677798 BFGS: 155 16:01:10 -205.713996 0.613696 BFGS: 156 16:01:10 -205.754202 0.541164 BFGS: 157 16:01:10 -205.795181 0.571708 BFGS: 158 16:01:10 -205.835620 0.619809 BFGS: 159 16:01:10 -205.876919 0.646895 BFGS: 160 16:01:10 -205.918257 0.648808 BFGS: 161 16:01:10 -205.959280 0.630939 BFGS: 162 16:01:11 -205.999656 0.690324 BFGS: 163 16:01:11 -206.039741 0.764613 BFGS: 164 16:01:11 -206.079885 0.845000 BFGS: 165 16:01:11 -206.120006 0.923256 BFGS: 166 16:01:11 -206.160757 1.011296 BFGS: 167 16:01:11 -206.203093 1.095878 BFGS: 168 16:01:11 -206.246995 1.167988 BFGS: 169 16:01:11 -206.310838 1.292153 BFGS: 170 16:01:12 -206.375405 1.408236 BFGS: 171 16:01:12 -206.435883 1.496820 BFGS: 172 16:01:12 -206.501982 1.605454 BFGS: 173 16:01:12 -206.560332 1.692441 BFGS: 174 16:01:12 -206.618030 1.780202 BFGS: 175 16:01:12 -206.677698 1.867325 BFGS: 176 16:01:12 -206.739991 1.953033 BFGS: 177 16:01:12 -206.803537 2.031841 BFGS: 178 16:01:13 -206.871987 2.101395 BFGS: 179 16:01:13 -206.939123 2.104362 BFGS: 180 16:01:13 -206.988714 2.062945 BFGS: 181 16:01:14 -207.036832 1.983392 BFGS: 182 16:01:14 -207.096323 1.949823 BFGS: 183 16:01:14 -207.182437 1.899419 BFGS: 184 16:01:14 -207.285359 1.823329 BFGS: 185 16:01:14 -207.412679 1.742197 BFGS: 186 16:01:14 -207.563290 1.642669 BFGS: 187 16:01:14 -207.744141 1.564790 BFGS: 188 16:01:15 -207.955542 1.561113 BFGS: 189 16:01:15 -208.196203 1.515248 BFGS: 190 16:01:15 -208.456381 1.426217 BFGS: 191 16:01:15 -208.707130 1.325620 BFGS: 192 16:01:15 -208.923105 1.230085 BFGS: 193 16:01:15 -209.102923 1.134450 BFGS: 194 16:01:15 -209.254463 1.034544 BFGS: 195 16:01:16 -209.378421 0.932318 BFGS: 196 16:01:16 -209.475834 0.859658 BFGS: 197 16:01:16 -209.543182 0.761589 BFGS: 198 16:01:16 -209.606824 0.674193 BFGS: 199 16:01:16 -209.652674 0.569862 BFGS: 200 16:01:16 -209.689601 0.478909 BFGS: 201 16:01:16 -209.718812 0.386510 BFGS: 202 16:01:16 -209.745498 0.303108 BFGS: 203 16:01:17 -209.774379 0.301411 BFGS: 204 16:01:17 -209.808509 0.280355 BFGS: 205 16:01:17 -209.835625 0.236198 BFGS: 206 16:01:17 -209.851605 0.202250 BFGS: 207 16:01:17 -209.856967 0.170638 BFGS: 208 16:01:17 -209.862084 0.140019 BFGS: 209 16:01:18 -209.867048 0.130722 BFGS: 210 16:01:18 -209.869342 0.185756 BFGS: 211 16:01:18 -209.869889 0.155105 BFGS: 212 16:01:18 -209.871809 0.135898 BFGS: 213 16:01:18 -209.872815 0.119014 BFGS: 214 16:01:18 -209.872435 0.238723 BFGS: 215 16:01:19 -209.874684 0.080473 BFGS: 216 16:01:19 -209.875454 0.071277 BFGS: 217 16:01:19 -209.876573 0.037519 BFGS: 218 16:01:19 -209.876778 0.035072 BFGS: 219 16:01:19 -209.877385 0.034064 BFGS: 220 16:01:19 -209.877512 0.040329 BFGS: 221 16:01:19 -209.877569 0.043242 BFGS: 222 16:01:20 -209.877603 0.041815 BFGS: 223 16:01:20 -209.877649 0.036473 BFGS: 224 16:01:20 -209.877681 0.030534 BFGS: 225 16:01:20 -209.877701 0.026444 BFGS: 226 16:01:20 -209.877713 0.024929 BFGS: 227 16:01:20 -209.877723 0.024558 BFGS: 228 16:01:20 -209.877731 0.024622 BFGS: 229 16:01:20 -209.877738 0.024604 BFGS: 230 16:01:20 -209.877746 0.024215 BFGS: 231 16:01:20 -209.877753 0.023355 BFGS: 232 16:01:21 -209.877758 0.022374 BFGS: 233 16:01:21 -209.877760 0.021740 BFGS: 234 16:01:21 -209.877762 0.021382 BFGS: 235 16:01:21 -209.877764 0.021025 BFGS: 236 16:01:21 -209.877767 0.020528 BFGS: 237 16:01:21 -209.877769 0.019984 BFGS: 238 16:01:22 -209.877771 0.019643 BFGS: 239 16:01:22 -209.877771 0.019498 BFGS: 240 16:01:22 -209.877773 0.019416 BFGS: 241 16:01:22 -209.877774 0.019365 BFGS: 242 16:01:22 -209.877778 0.019402 BFGS: 243 16:01:22 -209.877781 0.019570 BFGS: 244 16:01:22 -209.877785 0.019728 BFGS: 245 16:01:22 -209.877788 0.019729 BFGS: 246 16:01:22 -209.877792 0.019477 BFGS: 247 16:01:23 -209.877800 0.018672 BFGS: 248 16:01:23 -209.877812 0.016976 BFGS: 249 16:01:23 -209.877826 0.014664 BFGS: 250 16:01:23 -209.877837 0.012738 BFGS: 251 16:01:23 -209.877845 0.011491 BFGS: 252 16:01:23 -209.877855 0.010380 BFGS: 253 16:01:23 -209.877867 0.010604 BFGS: 254 16:01:23 -209.877878 0.011193 BFGS: 255 16:01:23 -209.877885 0.010527 BFGS: 256 16:01:23 -209.877890 0.009133 BFGS: 257 16:01:23 -209.877897 0.006944 BFGS: 258 16:01:23 -209.877906 0.005496 BFGS: 259 16:01:23 -209.877912 0.004167 BFGS: 260 16:01:23 -209.877915 0.003136 BFGS: 261 16:01:24 -209.877917 0.002431 BFGS: 262 16:01:24 -209.877919 0.001844 BFGS: 263 16:01:24 -209.877921 0.000911 BFGS: 264 16:01:24 -209.877921 0.000606 BFGS: 265 16:01:24 -209.877921 0.000518 BFGS: 266 16:01:24 -209.877921 0.000431 BFGS: 267 16:01:24 -209.877921 0.000295 BFGS: 268 16:01:24 -209.877921 0.000135 BFGS: 269 16:01:24 -209.877921 0.000103 BFGS: 270 16:01:25 -209.877921 0.000048 BFGS: 271 16:01:25 -209.877921 0.000015 BFGS: 272 16:01:25 -209.877921 0.000003 BFGS: 273 16:01:25 -209.877921 0.000001 BFGS: 274 16:01:25 -209.877921 0.000000 BFGS: 275 16:01:26 -209.877921 0.000000 BFGS: 276 16:01:26 -209.877921 0.000000 Minimization converged after 276 steps. Maximum force component: 1.6235818064512559e-09 eV/Angstrom Maximum stress component: 5.3712790158508216e-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 1.93342212e-33 2.45639177e-01] [1.25587464e-03 0.00000000e+00 7.54360823e-01] [4.98744125e-01 5.00000000e-01 2.45639177e-01] [5.01255875e-01 5.00000000e-01 7.54360823e-01] [7.97457482e-01 9.28042616e-33 9.42400087e-01] [2.02542518e-01 8.70039952e-34 5.75999134e-02] [2.97457482e-01 5.00000000e-01 9.42400087e-01] [7.02542518e-01 5.00000000e-01 5.75999134e-02] [5.94247445e-01 1.08271639e-32 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 1.23739015e-32 8.50944106e-01] [5.91996109e-01 5.41358193e-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 6.96031962e-33 5.48968100e-01] [7.98521231e-01 1.77874835e-32 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 9.28042616e-33 7.50771756e-01] [9.98752800e-01 5.00000000e-01 2.49228244e-01] [1.24719969e-03 5.00000000e-01 7.50771756e-01] [9.78855851e-02 7.73368847e-34 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-33 4.44832610e-01] [7.04254077e-01 1.46940081e-32 5.55167390e-01] [7.95745923e-01 5.00000000e-01 4.44832610e-01] [2.04254077e-01 5.00000000e-01 5.55167390e-01]] cellpar = Cell([[8.977290904802839, 1.9480608770221093e-17, 0.09867966903307211], [8.524084038950174e-18, 3.984499666278143, 2.3673587117983222e-17], [-9.077139191841646, 2.957336652978433e-17, 8.818728524554949]]) forces = [[ 4.96583068e-10 2.93011093e-27 3.40786301e-10] [-4.96583068e-10 -2.93011093e-27 -3.40786301e-10] [ 4.96583068e-10 2.93011093e-27 3.40786301e-10] [-4.96583068e-10 -2.93012935e-27 -3.40786301e-10] [-1.07629661e-09 -1.12397336e-26 -1.62358181e-09] [ 1.07629661e-09 1.12397336e-26 1.62358181e-09] [-1.07629661e-09 -1.12397336e-26 -1.62358181e-09] [ 1.07629661e-09 1.12397336e-26 1.62358181e-09] [ 1.09641469e-10 -4.34973861e-28 -1.20595794e-10] [-1.09641469e-10 4.34973861e-28 1.20595794e-10] [ 1.09641469e-10 -4.34973861e-28 -1.20595794e-10] [-1.09641469e-10 4.34973861e-28 1.20595794e-10] [ 9.01503365e-10 -1.04232783e-27 -5.32862958e-10] [-9.01503365e-10 1.04231709e-27 5.32862958e-10] [ 9.01503365e-10 -1.04232936e-27 -5.32862958e-10] [-9.01503365e-10 1.04231709e-27 5.32862958e-10] [ 4.09167878e-10 2.39442455e-27 2.77196406e-10] [-4.09167878e-10 -2.39442455e-27 -2.77196406e-10] [ 4.09167878e-10 2.39442455e-27 2.77196406e-10] [-4.09167878e-10 -2.39442455e-27 -2.77196406e-10] [-4.25074856e-10 -1.06897244e-27 -3.12023521e-11] [ 4.25074856e-10 1.06898472e-27 3.12023521e-11] [-4.25074856e-10 -1.06897244e-27 -3.12023521e-11] [ 4.25074856e-10 1.06898318e-27 3.12023521e-11] [-3.34525215e-10 -3.18405644e-27 -4.48626550e-10] [ 3.34525215e-10 3.18405644e-27 4.48626550e-10] [-3.34525215e-10 -3.18405644e-27 -4.48626550e-10] [ 3.34525215e-10 3.18405644e-27 4.48626550e-10] [ 3.76320699e-10 -4.98360845e-28 -2.33887777e-10] [-3.76320699e-10 4.98363914e-28 2.33887777e-10] [ 3.76320699e-10 -4.98363914e-28 -2.33887777e-10] [-3.76320699e-10 4.98363914e-28 2.33887777e-10]] stress = [ 1.62627961e-11 3.33220902e-11 5.37127902e-11 -3.47215090e-30 1.94551044e-11 -1.33009522e-29] energy per atom = -6.558685044360589 =============================================== ==== 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 16:01:29 -189.108885 3.961322 BFGS: 1 16:01:29 -190.713458 4.219912 BFGS: 2 16:01:29 -191.925139 4.256233 BFGS: 3 16:01:29 -192.966481 4.278656 BFGS: 4 16:01:29 -193.887486 4.294232 BFGS: 5 16:01:29 -194.722785 4.333013 BFGS: 6 16:01:30 -195.496025 4.352847 BFGS: 7 16:01:30 -196.213133 4.357426 BFGS: 8 16:01:30 -196.881881 4.357710 BFGS: 9 16:01:30 -197.507688 4.348184 BFGS: 10 16:01:30 -198.094758 4.324911 BFGS: 11 16:01:30 -198.647858 4.289725 BFGS: 12 16:01:30 -199.171115 4.246218 BFGS: 13 16:01:30 -199.668376 4.198687 BFGS: 14 16:01:30 -200.143961 4.148712 BFGS: 15 16:01:30 -200.602628 4.094553 BFGS: 16 16:01:30 -201.045516 4.035933 BFGS: 17 16:01:30 -201.473435 3.971599 BFGS: 18 16:01:30 -201.885897 3.900593 BFGS: 19 16:01:31 -202.283143 3.825516 BFGS: 20 16:01:31 -202.664881 3.746648 BFGS: 21 16:01:31 -203.031607 3.663408 BFGS: 22 16:01:31 -203.383236 3.576812 BFGS: 23 16:01:31 -203.720813 3.486952 BFGS: 24 16:01:31 -204.044534 3.400029 BFGS: 25 16:01:31 -204.356121 3.315683 BFGS: 26 16:01:31 -204.655470 3.229213 BFGS: 27 16:01:31 -204.944178 3.140167 BFGS: 28 16:01:31 -205.221806 3.049540 BFGS: 29 16:01:31 -205.489841 2.956281 BFGS: 30 16:01:31 -205.747415 2.862488 BFGS: 31 16:01:31 -205.996118 2.765344 BFGS: 32 16:01:32 -206.234857 2.668675 BFGS: 33 16:01:32 -206.465117 2.568104 BFGS: 34 16:01:32 -206.685968 2.468584 BFGS: 35 16:01:32 -206.898472 2.365309 BFGS: 36 16:01:32 -207.102436 2.271289 BFGS: 37 16:01:32 -207.298565 2.174428 BFGS: 38 16:01:32 -207.486974 2.078141 BFGS: 39 16:01:32 -207.668115 1.979513 BFGS: 40 16:01:32 -207.841766 1.880539 BFGS: 41 16:01:32 -208.008004 1.779421 BFGS: 42 16:01:32 -208.166652 1.678403 BFGS: 43 16:01:32 -208.317535 1.575776 BFGS: 44 16:01:32 -208.460697 1.473140 BFGS: 45 16:01:32 -208.596073 1.369347 BFGS: 46 16:01:33 -208.723701 1.265090 BFGS: 47 16:01:33 -208.843508 1.160505 BFGS: 48 16:01:33 -208.955492 1.055203 BFGS: 49 16:01:33 -209.059588 0.949905 BFGS: 50 16:01:33 -209.155867 0.848461 BFGS: 51 16:01:33 -209.244472 0.811412 BFGS: 52 16:01:33 -209.325481 0.799387 BFGS: 53 16:01:33 -209.398994 0.784912 BFGS: 54 16:01:33 -209.465211 0.759153 BFGS: 55 16:01:33 -209.523865 0.730859 BFGS: 56 16:01:33 -209.575230 0.705261 BFGS: 57 16:01:33 -209.619796 0.674531 BFGS: 58 16:01:33 -209.657711 0.640832 BFGS: 59 16:01:33 -209.689419 0.602517 BFGS: 60 16:01:33 -209.715458 0.556909 BFGS: 61 16:01:33 -209.737126 0.499009 BFGS: 62 16:01:33 -209.755029 0.436765 BFGS: 63 16:01:33 -209.772791 0.362428 BFGS: 64 16:01:33 -209.793575 0.313736 BFGS: 65 16:01:33 -209.818594 0.265617 BFGS: 66 16:01:33 -209.826605 0.777697 BFGS: 67 16:01:33 -209.855022 0.193443 BFGS: 68 16:01:33 -209.859760 0.159551 BFGS: 69 16:01:33 -209.862553 0.151502 BFGS: 70 16:01:33 -209.870036 0.084335 BFGS: 71 16:01:33 -209.873064 0.054919 BFGS: 72 16:01:33 -209.874299 0.056834 BFGS: 73 16:01:33 -209.875204 0.054318 BFGS: 74 16:01:33 -209.876390 0.038877 BFGS: 75 16:01:33 -209.877174 0.024436 BFGS: 76 16:01:33 -209.877465 0.038952 BFGS: 77 16:01:33 -209.877650 0.016441 BFGS: 78 16:01:33 -209.877741 0.011732 BFGS: 79 16:01:33 -209.877843 0.012103 BFGS: 80 16:01:33 -209.877874 0.008224 BFGS: 81 16:01:34 -209.877888 0.005457 BFGS: 82 16:01:34 -209.877899 0.007664 BFGS: 83 16:01:34 -209.877910 0.007124 BFGS: 84 16:01:34 -209.877915 0.002907 BFGS: 85 16:01:34 -209.877916 0.002066 BFGS: 86 16:01:34 -209.877917 0.001998 BFGS: 87 16:01:34 -209.877918 0.002499 BFGS: 88 16:01:34 -209.877919 0.001561 BFGS: 89 16:01:34 -209.877919 0.001553 BFGS: 90 16:01:34 -209.877920 0.001519 BFGS: 91 16:01:34 -209.877920 0.001387 BFGS: 92 16:01:34 -209.877921 0.001235 BFGS: 93 16:01:34 -209.877921 0.000689 BFGS: 94 16:01:34 -209.877921 0.000643 BFGS: 95 16:01:34 -209.877921 0.000930 BFGS: 96 16:01:34 -209.877921 0.000851 BFGS: 97 16:01:34 -209.877921 0.000379 BFGS: 98 16:01:34 -209.877921 0.000198 BFGS: 99 16:01:34 -209.877921 0.000188 BFGS: 100 16:01:35 -209.877921 0.000177 BFGS: 101 16:01:35 -209.877921 0.000108 BFGS: 102 16:01:35 -209.877921 0.000035 BFGS: 103 16:01:35 -209.877921 0.000023 BFGS: 104 16:01:35 -209.877921 0.000018 BFGS: 105 16:01:35 -209.877921 0.000018 BFGS: 106 16:01:35 -209.877921 0.000014 BFGS: 107 16:01:35 -209.877921 0.000014 BFGS: 108 16:01:35 -209.877921 0.000013 BFGS: 109 16:01:35 -209.877921 0.000012 BFGS: 110 16:01:35 -209.877921 0.000011 BFGS: 111 16:01:35 -209.877921 0.000008 BFGS: 112 16:01:36 -209.877921 0.000006 BFGS: 113 16:01:36 -209.877921 0.000005 BFGS: 114 16:01:36 -209.877921 0.000005 BFGS: 115 16:01:36 -209.877921 0.000004 BFGS: 116 16:01:36 -209.877921 0.000001 BFGS: 117 16:01:36 -209.877921 0.000001 BFGS: 118 16:01:36 -209.877921 0.000001 BFGS: 119 16:01:36 -209.877921 0.000001 BFGS: 120 16:01:36 -209.877921 0.000001 BFGS: 121 16:01:36 -209.877921 0.000001 BFGS: 122 16:01:36 -209.877921 0.000000 BFGS: 123 16:01:36 -209.877921 0.000000 BFGS: 124 16:01:36 -209.877921 0.000000 BFGS: 125 16:01:36 -209.877921 0.000000 BFGS: 126 16:01:36 -209.877921 0.000000 BFGS: 127 16:01:36 -209.877921 0.000000 BFGS: 128 16:01:36 -209.877921 0.000000 BFGS: 129 16:01:37 -209.877921 0.000000 BFGS: 130 16:01:37 -209.877921 0.000000 BFGS: 131 16:01:37 -209.877921 0.000000 BFGS: 132 16:01:37 -209.877921 0.000000 BFGS: 133 16:01:37 -209.877921 0.000000 BFGS: 134 16:01:37 -209.877921 0.000000 BFGS: 135 16:01:37 -209.877921 0.000000 BFGS: 136 16:01:37 -209.877921 0.000000 BFGS: 137 16:01:37 -209.877921 0.000000 BFGS: 138 16:01:37 -209.877921 0.000000 BFGS: 139 16:01:37 -209.877921 0.000000 BFGS: 140 16:01:37 -209.877921 0.000000 BFGS: 141 16:01:37 -209.877921 0.000000 BFGS: 142 16:01:37 -209.877921 0.000000 BFGS: 143 16:01:37 -209.877921 0.000000 BFGS: 144 16:01:37 -209.877921 0.000000 BFGS: 145 16:01:37 -209.877921 0.000000 BFGS: 146 16:01:37 -209.877921 0.000000 BFGS: 147 16:01:37 -209.877921 0.000000 BFGS: 148 16:01:37 -209.877921 0.000000 BFGS: 149 16:01:37 -209.877921 0.000000 BFGS: 150 16:01:38 -209.877921 0.000000 BFGS: 151 16:01:38 -209.877921 0.000000 BFGS: 152 16:01:38 -209.877921 0.000000 BFGS: 153 16:01:38 -209.877921 0.000000 BFGS: 154 16:01:38 -209.877921 0.000000 BFGS: 155 16:01:38 -209.877921 0.000000 BFGS: 156 16:01:38 -209.877921 0.000000 Minimization converged after 156 steps. Maximum force component: 8.369135180153992e-09 eV/Angstrom Maximum stress component: 1.1516601301019216e-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 0.00000000e+00 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 0.00000000e+00 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 3.86684423e-34 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 3.86684423e-34 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 9.66711058e-34 2.50771756e-01] [2.50475444e-01 5.00000000e-01 7.49228244e-01] [7.49524556e-01 5.00000000e-01 2.50771756e-01] [5.50677146e-02 0.00000000e+00 6.52953300e-01] [9.44932285e-01 1.35339548e-33 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, 2.289685637291107e-18, -0.12759803003852727], [8.014819012663305e-19, 3.9844996663500987, -8.967744553226076e-18], [0.12857373949759002, -1.908818946948021e-17, 8.917040280507722]]) forces = [[-4.74169202e-10 -3.74318501e-27 1.69631271e-09] [ 4.74169202e-10 3.74318501e-27 -1.69631271e-09] [-4.74169202e-10 -3.74318501e-27 1.69631271e-09] [ 4.74169202e-10 3.74318501e-27 -1.69631271e-09] [-5.92363246e-10 -9.44292208e-29 -1.80093218e-11] [ 5.92363246e-10 9.44292208e-29 1.80093218e-11] [-5.92363246e-10 -9.44292208e-29 -1.80093218e-11] [ 5.92363246e-10 9.44292208e-29 1.80093218e-11] [ 2.48827275e-09 1.94557207e-27 -6.46831907e-10] [-2.48827275e-09 -1.94557207e-27 6.46831907e-10] [ 2.48827275e-09 1.94557207e-27 -6.46831907e-10] [-2.48827275e-09 -1.94557207e-27 6.46831907e-10] [-1.52627931e-09 3.28263062e-27 -1.69105448e-09] [ 1.52627931e-09 -3.28263062e-27 1.69105448e-09] [-1.52627931e-09 3.28263062e-27 -1.69105448e-09] [ 1.52627931e-09 -3.28263062e-27 1.69105448e-09] [ 2.73448113e-09 1.56181972e-27 -4.42040438e-10] [-2.73448113e-09 -1.56181972e-27 4.42040438e-10] [ 2.73448113e-09 1.56181972e-27 -4.42040438e-10] [-2.73448113e-09 -1.56181972e-27 4.42040438e-10] [-7.38461998e-09 -6.49832287e-27 2.25751110e-09] [ 7.38461998e-09 6.49832287e-27 -2.25751110e-09] [-7.38461998e-09 -6.49829831e-27 2.25751110e-09] [ 7.38461998e-09 6.49829831e-27 -2.25751110e-09] [-8.36913518e-09 -1.31637257e-26 5.26340004e-09] [ 8.36913518e-09 1.31637257e-26 -5.26340004e-09] [-8.36913518e-09 -1.31637257e-26 5.26340004e-09] [ 8.36913518e-09 1.31637257e-26 -5.26340004e-09] [ 5.33615149e-09 -5.80662296e-27 3.26747315e-09] [-5.33615149e-09 5.80661682e-27 -3.26747315e-09] [ 5.33615149e-09 -5.80662296e-27 3.26747315e-09] [-5.33615149e-09 5.80662296e-27 -3.26747315e-09]] stress = [ 5.59152386e-11 1.15166013e-10 4.14255506e-11 -1.60021191e-26 -4.33592996e-11 1.07408702e-26] energy per atom = -6.558685044360542 =============================================== ==== 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 16:01:41 -179.884567 13.019365 BFGS: 1 16:01:41 -184.994853 5.252496 BFGS: 2 16:01:41 -186.751072 4.462390 BFGS: 3 16:01:41 -187.810736 4.373192 BFGS: 4 16:01:41 -188.527891 4.317885 BFGS: 5 16:01:41 -189.108117 4.327301 BFGS: 6 16:01:41 -189.620301 4.353135 BFGS: 7 16:01:42 -190.102715 4.395501 BFGS: 8 16:01:42 -190.571611 4.437494 BFGS: 9 16:01:42 -191.034190 4.508182 BFGS: 10 16:01:42 -191.494750 4.583152 BFGS: 11 16:01:42 -191.952465 4.655041 BFGS: 12 16:01:42 -192.407011 4.721296 BFGS: 13 16:01:42 -192.857915 4.781067 BFGS: 14 16:01:42 -193.305137 4.833636 BFGS: 15 16:01:42 -193.748495 4.877630 BFGS: 16 16:01:42 -194.187600 4.913019 BFGS: 17 16:01:42 -194.622077 4.940325 BFGS: 18 16:01:42 -195.051695 4.959084 BFGS: 19 16:01:42 -195.475528 4.971389 BFGS: 20 16:01:43 -195.893194 4.977304 BFGS: 21 16:01:43 -196.304138 4.976813 BFGS: 22 16:01:43 -196.707654 4.969617 BFGS: 23 16:01:43 -197.103244 4.955717 BFGS: 24 16:01:43 -197.490660 4.935546 BFGS: 25 16:01:43 -197.869594 4.909126 BFGS: 26 16:01:43 -198.240107 4.876489 BFGS: 27 16:01:43 -198.602587 4.837717 BFGS: 28 16:01:43 -198.957193 4.793182 BFGS: 29 16:01:43 -199.304010 4.743263 BFGS: 30 16:01:44 -199.643030 4.689111 BFGS: 31 16:01:44 -199.973496 4.631137 BFGS: 32 16:01:44 -200.296171 4.572752 BFGS: 33 16:01:44 -200.612563 4.512976 BFGS: 34 16:01:44 -200.923058 4.451073 BFGS: 35 16:01:44 -201.227801 4.386876 BFGS: 36 16:01:44 -201.526875 4.320285 BFGS: 37 16:01:44 -201.820301 4.251031 BFGS: 38 16:01:44 -202.107973 4.178422 BFGS: 39 16:01:45 -202.389717 4.102379 BFGS: 40 16:01:45 -202.665332 4.022540 BFGS: 41 16:01:45 -202.934596 3.938797 BFGS: 42 16:01:45 -203.197597 3.858597 BFGS: 43 16:01:45 -203.454585 3.777363 BFGS: 44 16:01:45 -203.705402 3.692979 BFGS: 45 16:01:46 -203.949925 3.605154 BFGS: 46 16:01:46 -204.188134 3.514659 BFGS: 47 16:01:46 -204.420146 3.421991 BFGS: 48 16:01:46 -204.645891 3.326460 BFGS: 49 16:01:46 -204.865127 3.227693 BFGS: 50 16:01:46 -205.077854 3.126223 BFGS: 51 16:01:46 -205.284156 3.023110 BFGS: 52 16:01:46 -205.484142 2.919893 BFGS: 53 16:01:46 -205.677817 2.815397 BFGS: 54 16:01:46 -205.865505 2.716282 BFGS: 55 16:01:46 -206.047549 2.616973 BFGS: 56 16:01:46 -206.223993 2.516299 BFGS: 57 16:01:47 -206.394871 2.413971 BFGS: 58 16:01:47 -206.560254 2.310132 BFGS: 59 16:01:47 -206.720182 2.205030 BFGS: 60 16:01:47 -206.874668 2.098720 BFGS: 61 16:01:47 -207.023725 1.991380 BFGS: 62 16:01:47 -207.167415 1.883499 BFGS: 63 16:01:47 -207.305767 1.776661 BFGS: 64 16:01:47 -207.438715 1.669993 BFGS: 65 16:01:47 -207.566266 1.562496 BFGS: 66 16:01:47 -207.688512 1.459839 BFGS: 67 16:01:48 -207.805604 1.433117 BFGS: 68 16:01:48 -207.917721 1.404526 BFGS: 69 16:01:48 -208.024956 1.374121 BFGS: 70 16:01:48 -208.127461 1.341887 BFGS: 71 16:01:48 -208.225410 1.307778 BFGS: 72 16:01:48 -208.318979 1.271727 BFGS: 73 16:01:48 -208.408365 1.233637 BFGS: 74 16:01:48 -208.493794 1.193493 BFGS: 75 16:01:48 -208.575531 1.151252 BFGS: 76 16:01:49 -208.653911 1.106774 BFGS: 77 16:01:49 -208.729342 1.060108 BFGS: 78 16:01:49 -208.802193 1.011033 BFGS: 79 16:01:49 -208.872892 0.959154 BFGS: 80 16:01:49 -208.941806 0.914400 BFGS: 81 16:01:49 -209.008945 0.865441 BFGS: 82 16:01:49 -209.075803 0.810189 BFGS: 83 16:01:49 -209.143652 0.847122 BFGS: 84 16:01:49 -209.213823 0.883080 BFGS: 85 16:01:50 -209.279827 0.904827 BFGS: 86 16:01:50 -209.342989 0.911613 BFGS: 87 16:01:50 -209.405600 0.901928 BFGS: 88 16:01:50 -209.468749 0.859792 BFGS: 89 16:01:50 -209.503840 1.019856 BFGS: 90 16:01:50 -209.565716 0.952568 BFGS: 91 16:01:50 -209.643646 0.807732 BFGS: 92 16:01:50 -209.707815 0.651904 BFGS: 93 16:01:50 -209.758524 0.497697 BFGS: 94 16:01:50 -209.796270 0.374748 BFGS: 95 16:01:50 -209.822846 0.285178 BFGS: 96 16:01:50 -209.840106 0.218868 BFGS: 97 16:01:51 -209.846124 0.302749 BFGS: 98 16:01:51 -209.853095 0.175142 BFGS: 99 16:01:51 -209.860232 0.167959 BFGS: 100 16:01:51 -209.870450 0.103391 BFGS: 101 16:01:51 -209.871154 0.088026 BFGS: 102 16:01:51 -209.872490 0.100079 BFGS: 103 16:01:51 -209.874243 0.104611 BFGS: 104 16:01:51 -209.875434 0.072129 BFGS: 105 16:01:51 -209.876087 0.044055 BFGS: 106 16:01:51 -209.876574 0.061808 BFGS: 107 16:01:52 -209.877073 0.064128 BFGS: 108 16:01:52 -209.877457 0.033092 BFGS: 109 16:01:52 -209.877675 0.022633 BFGS: 110 16:01:52 -209.877792 0.028809 BFGS: 111 16:01:52 -209.877854 0.022436 BFGS: 112 16:01:52 -209.877881 0.006760 BFGS: 113 16:01:52 -209.877891 0.005829 BFGS: 114 16:01:52 -209.877897 0.007536 BFGS: 115 16:01:53 -209.877902 0.006535 BFGS: 116 16:01:53 -209.877905 0.006334 BFGS: 117 16:01:53 -209.877908 0.005633 BFGS: 118 16:01:53 -209.877912 0.008415 BFGS: 119 16:01:53 -209.877915 0.007519 BFGS: 120 16:01:53 -209.877918 0.003656 BFGS: 121 16:01:53 -209.877919 0.001476 BFGS: 122 16:01:53 -209.877919 0.003294 BFGS: 123 16:01:53 -209.877920 0.004244 BFGS: 124 16:01:53 -209.877921 0.002637 BFGS: 125 16:01:54 -209.877921 0.000825 BFGS: 126 16:01:54 -209.877921 0.000333 BFGS: 127 16:01:54 -209.877921 0.000580 BFGS: 128 16:01:54 -209.877921 0.000583 BFGS: 129 16:01:54 -209.877921 0.000299 BFGS: 130 16:01:54 -209.877921 0.000072 BFGS: 131 16:01:55 -209.877921 0.000060 BFGS: 132 16:01:55 -209.877921 0.000088 BFGS: 133 16:01:55 -209.877921 0.000062 BFGS: 134 16:01:55 -209.877921 0.000026 BFGS: 135 16:01:55 -209.877921 0.000021 BFGS: 136 16:01:55 -209.877921 0.000019 BFGS: 137 16:01:55 -209.877921 0.000019 BFGS: 138 16:01:55 -209.877921 0.000014 BFGS: 139 16:01:55 -209.877921 0.000014 BFGS: 140 16:01:55 -209.877921 0.000014 BFGS: 141 16:01:56 -209.877921 0.000019 BFGS: 142 16:01:56 -209.877921 0.000017 BFGS: 143 16:01:56 -209.877921 0.000008 BFGS: 144 16:01:56 -209.877921 0.000004 BFGS: 145 16:01:56 -209.877921 0.000003 BFGS: 146 16:01:56 -209.877921 0.000005 BFGS: 147 16:01:56 -209.877921 0.000003 BFGS: 148 16:01:56 -209.877921 0.000001 BFGS: 149 16:01:56 -209.877921 0.000001 BFGS: 150 16:01:56 -209.877921 0.000001 BFGS: 151 16:01:56 -209.877921 0.000000 BFGS: 152 16:01:56 -209.877921 0.000000 BFGS: 153 16:01:56 -209.877921 0.000000 BFGS: 154 16:01:56 -209.877921 0.000000 BFGS: 155 16:01:56 -209.877921 0.000000 BFGS: 156 16:01:56 -209.877921 0.000000 BFGS: 157 16:01:56 -209.877921 0.000000 BFGS: 158 16:01:56 -209.877921 0.000000 BFGS: 159 16:01:56 -209.877921 0.000000 BFGS: 160 16:01:56 -209.877921 0.000000 BFGS: 161 16:01:57 -209.877921 0.000000 BFGS: 162 16:01:57 -209.877921 0.000000 BFGS: 163 16:01:57 -209.877921 0.000000 BFGS: 164 16:01:57 -209.877921 0.000000 BFGS: 165 16:01:57 -209.877921 0.000000 BFGS: 166 16:01:57 -209.877921 0.000000 BFGS: 167 16:01:57 -209.877921 0.000000 BFGS: 168 16:01:57 -209.877921 0.000000 BFGS: 169 16:01:57 -209.877921 0.000000 BFGS: 170 16:01:57 -209.877921 0.000000 BFGS: 171 16:01:57 -209.877921 0.000000 BFGS: 172 16:01:57 -209.877921 0.000000 BFGS: 173 16:01:57 -209.877921 0.000000 BFGS: 174 16:01:57 -209.877921 0.000000 BFGS: 175 16:01:57 -209.877921 0.000000 BFGS: 176 16:01:57 -209.877921 0.000000 BFGS: 177 16:01:58 -209.877921 0.000000 BFGS: 178 16:01:58 -209.877921 0.000000 BFGS: 179 16:01:58 -209.877921 0.000000 BFGS: 180 16:01:58 -209.877921 0.000000 BFGS: 181 16:01:58 -209.877921 0.000000 BFGS: 182 16:01:58 -209.877921 0.000000 BFGS: 183 16:01:58 -209.877921 0.000000 BFGS: 184 16:01:58 -209.877921 0.000000 BFGS: 185 16:01:58 -209.877921 0.000000 BFGS: 186 16:01:58 -209.877921 0.000000 BFGS: 187 16:01:59 -209.877921 0.000000 BFGS: 188 16:01:59 -209.877921 0.000000 BFGS: 189 16:01:59 -209.877921 0.000000 BFGS: 190 16:01:59 -209.877921 0.000000 BFGS: 191 16:01:59 -209.877921 0.000000 BFGS: 192 16:01:59 -209.877921 0.000000 BFGS: 193 16:01:59 -209.877921 0.000000 BFGS: 194 16:01:59 -209.877921 0.000000 BFGS: 195 16:02:00 -209.877921 0.000000 BFGS: 196 16:02:00 -209.877921 0.000000 BFGS: 197 16:02:00 -209.877921 0.000000 BFGS: 198 16:02:00 -209.877921 0.000000 BFGS: 199 16:02:00 -209.877921 0.000000 BFGS: 200 16:02:00 -209.877921 0.000000 BFGS: 201 16:02:00 -209.877921 0.000000 BFGS: 202 16:02:01 -209.877921 0.000000 Minimization converged after 202 steps. Maximum force component: 9.98596011732821e-09 eV/Angstrom Maximum stress component: 1.8991178245014704e-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 = [[0.75310495 0. 0.25436082] [0.24689505 0. 0.74563918] [0.25310495 0.5 0.25436082] [0.74689505 0.5 0.74563918] [0.95036217 0. 0.85611472] [0.04963783 0. 0.14388528] [0.45036217 0.5 0.85611472] [0.54963783 0.5 0.14388528] [0.8550574 0. 0.55759991] [0.1449426 0. 0.44240009] [0.3550574 0.5 0.55759991] [0.6449426 0.5 0.44240009] [0.65251067 0. 0.9510319 ] [0.34748933 0. 0.0489681 ] [0.15251067 0.5 0.9510319 ] [0.84748933 0.5 0.0489681 ] [0.55705979 0. 0.64905589] [0.44294021 0. 0.35094411] [0.05705979 0.5 0.64905589] [0.94294021 0.5 0.35094411] [0.24952456 0. 0.25077176] [0.75047544 0. 0.74922824] [0.74952456 0.5 0.25077176] [0.25047544 0.5 0.74922824] [0.85091331 0. 0.05516739] [0.14908669 0. 0.94483261] [0.35091331 0.5 0.05516739] [0.64908669 0.5 0.94483261] [0.94493229 0. 0.3470467 ] [0.05506771 0. 0.6529533 ] [0.44493229 0.5 0.3470467 ] [0.55506771 0.5 0.6529533 ]] cellpar = Cell([[8.977666902371277, 5.229617196162847e-19, -0.054650325264336067], [4.3008300954004756e-19, 3.9844996661964127, 6.656542720237879e-18], [0.056112617096482964, 1.5101405508030008e-17, 8.917790642585642]]) forces = [[ 5.53033673e-10 -2.44809882e-27 -1.46843248e-09] [-5.53033673e-10 2.44809882e-27 1.46843248e-09] [ 5.53033673e-10 -2.44809890e-27 -1.46843248e-09] [-5.53033673e-10 2.44809882e-27 1.46843248e-09] [-1.14926667e-09 5.62232086e-27 3.36753361e-09] [ 1.14926667e-09 -5.62232086e-27 -3.36753361e-09] [-1.14926667e-09 5.62232700e-27 3.36753361e-09] [ 1.14926667e-09 -5.62232700e-27 -3.36753361e-09] [-6.76702165e-10 3.82571663e-28 2.53386957e-10] [ 6.76702165e-10 -3.82559385e-28 -2.53386957e-10] [-6.76702165e-10 3.82571663e-28 2.53386957e-10] [ 6.76702165e-10 -3.82559385e-28 -2.53386957e-10] [ 1.69352650e-09 2.33314464e-27 1.30955679e-09] [-1.69352650e-09 -2.33314464e-27 -1.30955679e-09] [ 1.69352650e-09 2.33314464e-27 1.30955679e-09] [-1.69352650e-09 -2.33314464e-27 -1.30955679e-09] [ 1.20800542e-10 3.06459452e-27 1.80529388e-09] [-1.20800542e-10 -3.06459145e-27 -1.80529388e-09] [ 1.20800542e-10 3.06460372e-27 1.80529388e-09] [-1.20800542e-10 -3.06460372e-27 -1.80529388e-09] [-3.39105125e-09 -7.71149732e-28 -3.18179732e-10] [ 3.39105125e-09 7.71149732e-28 3.18179732e-10] [-3.39105125e-09 -7.71149732e-28 -3.18179732e-10] [ 3.39105125e-09 7.71149732e-28 3.18179732e-10] [ 1.94542281e-09 -1.67725656e-26 -9.98596012e-09] [-1.94542281e-09 1.67725656e-26 9.98596012e-09] [ 1.94542281e-09 -1.67725779e-26 -9.98596012e-09] [-1.94542281e-09 1.67725718e-26 9.98596012e-09] [ 1.58320781e-09 1.17517911e-26 6.87740825e-09] [-1.58320781e-09 -1.17517911e-26 -6.87740825e-09] [ 1.58320781e-09 1.17517911e-26 6.87740825e-09] [-1.58320781e-09 -1.17517911e-26 -6.87740825e-09]] stress = [ 9.67429976e-11 -7.29178506e-11 1.89911782e-10 2.20443527e-26 -1.64878571e-10 1.74950211e-26] energy per atom = -6.558685044360553 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0