element(s): ['O', 'Ti'] AFLOW prototype label: A3B2_oP20_62_3c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9646', '0.36477664', '1.0444592', '0.058557388', '0.12451194', '0.87860013', '0.44670662', '0.20619517', '0.8103059', '0.96855134', '0.68320077', '0.80421105', '0.019597022'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0.05855739 0.25 0.12451194] [0.87860013 0.25 0.44670662] [0.20619517 0.25 0.8103059 ] [0.96855134 0.25 0.68320077] [0.80421105 0.25 0.01959702]] spacegroup = 62 cell = [[7.9646, 0, 0], [0, 2.9053, 0], [0, 0, 8.3187]] ========================================= Step Time Energy fmax BFGS: 0 12:14:15 -292.882556 4.102064 BFGS: 1 12:14:15 -294.575138 2.540262 BFGS: 2 12:14:15 -295.468299 1.694126 BFGS: 3 12:14:15 -296.010725 1.409240 BFGS: 4 12:14:15 -296.461782 1.286727 BFGS: 5 12:14:15 -296.850381 1.327959 BFGS: 6 12:14:15 -297.172258 1.208436 BFGS: 7 12:14:15 -297.432720 0.904077 BFGS: 8 12:14:15 -297.657713 0.851686 BFGS: 9 12:14:15 -297.877938 1.040110 BFGS: 10 12:14:15 -298.100659 1.035970 BFGS: 11 12:14:15 -298.317591 0.903575 BFGS: 12 12:14:15 -298.531869 0.673493 BFGS: 13 12:14:15 -298.737463 0.687450 BFGS: 14 12:14:15 -298.940754 0.619883 BFGS: 15 12:14:16 -299.116211 0.469947 BFGS: 16 12:14:16 -299.219939 0.441006 BFGS: 17 12:14:16 -299.265009 0.425456 BFGS: 18 12:14:16 -299.278888 0.418401 BFGS: 19 12:14:16 -299.304454 0.403212 BFGS: 20 12:14:16 -299.358265 0.360006 BFGS: 21 12:14:16 -299.419772 0.317841 BFGS: 22 12:14:16 -299.483617 0.294592 BFGS: 23 12:14:16 -299.548758 0.312633 BFGS: 24 12:14:16 -299.606509 0.304021 BFGS: 25 12:14:16 -299.663441 0.327963 BFGS: 26 12:14:16 -299.714057 0.365438 BFGS: 27 12:14:16 -299.759098 0.397716 BFGS: 28 12:14:16 -299.797986 0.424093 BFGS: 29 12:14:16 -299.831250 0.443983 BFGS: 30 12:14:16 -299.858310 0.465818 BFGS: 31 12:14:16 -299.874620 0.458210 BFGS: 32 12:14:16 -299.892970 0.461973 BFGS: 33 12:14:16 -299.902431 0.466716 BFGS: 34 12:14:16 -299.902514 0.447287 BFGS: 35 12:14:16 -299.907470 0.442371 BFGS: 36 12:14:16 -299.908964 0.435125 BFGS: 37 12:14:16 -299.909537 0.428189 BFGS: 38 12:14:16 -299.910375 0.421956 BFGS: 39 12:14:16 -299.911595 0.416585 BFGS: 40 12:14:16 -299.913324 0.419918 BFGS: 41 12:14:16 -299.911428 0.439905 BFGS: 42 12:14:16 -299.916111 0.482630 BFGS: 43 12:14:16 -299.920251 0.520894 BFGS: 44 12:14:16 -299.923841 0.557390 BFGS: 45 12:14:16 -299.928157 0.592018 BFGS: 46 12:14:16 -299.930059 0.623660 BFGS: 47 12:14:16 -299.936553 0.657294 BFGS: 48 12:14:16 -299.942667 0.688389 BFGS: 49 12:14:16 -299.949002 0.718200 BFGS: 50 12:14:16 -299.955426 0.746627 BFGS: 51 12:14:16 -299.959875 0.772627 BFGS: 52 12:14:16 -299.967297 0.799838 BFGS: 53 12:14:16 -299.974554 0.825066 BFGS: 54 12:14:16 -299.981839 0.849135 BFGS: 55 12:14:16 -299.988945 0.871917 BFGS: 56 12:14:16 -299.996604 0.893474 BFGS: 57 12:14:16 -300.004267 0.913814 BFGS: 58 12:14:16 -300.012172 0.932890 BFGS: 59 12:14:16 -300.018036 0.949612 BFGS: 60 12:14:16 -300.024724 0.965976 BFGS: 61 12:14:16 -300.031375 0.981144 BFGS: 62 12:14:16 -300.040348 0.996181 BFGS: 63 12:14:16 -300.048758 1.009134 BFGS: 64 12:14:16 -300.056622 1.020597 BFGS: 65 12:14:16 -300.064611 1.030426 BFGS: 66 12:14:16 -300.072380 1.038741 BFGS: 67 12:14:16 -300.078197 1.044606 BFGS: 68 12:14:16 -300.086141 1.050456 BFGS: 69 12:14:16 -300.093280 1.054087 BFGS: 70 12:14:16 -300.100590 1.056021 BFGS: 71 12:14:16 -300.107073 1.056132 BFGS: 72 12:14:16 -300.112416 1.053654 BFGS: 73 12:14:16 -300.119111 1.050472 BFGS: 74 12:14:16 -300.136219 1.049470 BFGS: 75 12:14:16 -300.151034 1.043087 BFGS: 76 12:14:16 -300.164259 1.033821 BFGS: 77 12:14:16 -300.175857 1.021192 BFGS: 78 12:14:16 -300.185751 1.005236 BFGS: 79 12:14:16 -300.195071 0.985745 BFGS: 80 12:14:16 -300.196616 0.961640 BFGS: 81 12:14:16 -300.204124 0.936251 BFGS: 82 12:14:16 -300.208736 0.905170 BFGS: 83 12:14:16 -300.214885 0.869582 BFGS: 84 12:14:16 -300.219935 0.827329 BFGS: 85 12:14:16 -300.223807 0.777257 BFGS: 86 12:14:16 -300.224113 0.717796 BFGS: 87 12:14:16 -300.225270 0.642654 BFGS: 88 12:14:17 -300.214715 0.551016 BFGS: 89 12:14:17 -300.203942 0.431485 BFGS: 90 12:14:17 -300.202272 0.411603 BFGS: 91 12:14:17 -300.218426 0.389283 BFGS: 92 12:14:17 -300.247183 0.364512 BFGS: 93 12:14:17 -300.282993 0.338976 BFGS: 94 12:14:17 -300.327215 0.310761 BFGS: 95 12:14:17 -300.380802 0.277917 BFGS: 96 12:14:17 -300.448146 0.236943 BFGS: 97 12:14:17 -300.534582 0.182763 BFGS: 98 12:14:17 -300.579702 0.151477 BFGS: 99 12:14:17 -300.621403 0.112619 BFGS: 100 12:14:17 -300.624156 0.097298 BFGS: 101 12:14:17 -300.618347 0.083134 BFGS: 102 12:14:17 -300.613170 0.068053 BFGS: 103 12:14:17 -300.613571 0.084186 BFGS: 104 12:14:17 -300.621087 0.073237 BFGS: 105 12:14:17 -300.628592 0.044442 BFGS: 106 12:14:17 -300.629860 0.038281 BFGS: 107 12:14:17 -300.625622 0.032809 BFGS: 108 12:14:17 -300.617622 0.027131 BFGS: 109 12:14:17 -300.611055 0.019508 BFGS: 110 12:14:17 -300.607626 0.017387 BFGS: 111 12:14:17 -300.606005 0.016832 BFGS: 112 12:14:17 -300.605466 0.025193 BFGS: 113 12:14:17 -300.568510 0.109790 BFGS: 114 12:14:17 -300.597421 0.039968 BFGS: 115 12:14:17 -300.595768 0.038047 BFGS: 116 12:14:17 -300.595368 0.081555 BFGS: 117 12:14:17 -300.586359 0.036405 BFGS: 118 12:14:17 -300.581610 0.012249 BFGS: 119 12:14:17 -300.580343 0.007306 BFGS: 120 12:14:17 -300.580027 0.007176 BFGS: 121 12:14:17 -300.580422 0.006919 BFGS: 122 12:14:17 -300.581880 0.005605 BFGS: 123 12:14:17 -300.584586 0.004329 BFGS: 124 12:14:17 -300.587414 0.003663 BFGS: 125 12:14:17 -300.588530 0.001682 BFGS: 126 12:14:17 -300.588552 0.000706 BFGS: 127 12:14:17 -300.588474 0.000634 BFGS: 128 12:14:17 -300.588466 0.020231 BFGS: 129 12:14:17 -300.585094 0.070961 BFGS: 130 12:14:17 -300.588466 0.000423 BFGS: 131 12:14:17 -300.588486 0.020179 BFGS: 132 12:14:17 -300.588425 0.001458 BFGS: 133 12:14:17 -300.588440 0.000426 BFGS: 134 12:14:17 -300.588443 0.000152 BFGS: 135 12:14:17 -300.588460 0.000136 BFGS: 136 12:14:17 -300.588459 0.000080 BFGS: 137 12:14:17 -300.588465 0.000077 BFGS: 138 12:14:17 -300.588487 0.020169 BFGS: 139 12:14:17 -300.578315 0.209785 BFGS: 140 12:14:17 -300.588460 0.000071 BFGS: 141 12:14:17 -300.588465 0.000073 BFGS: 142 12:14:17 -300.588470 0.000073 BFGS: 143 12:14:17 -300.588471 0.000072 BFGS: 144 12:14:17 -300.588460 0.000071 BFGS: 145 12:14:17 -300.588465 0.000071 BFGS: 146 12:14:17 -300.588468 0.000072 BFGS: 147 12:14:17 -300.588464 0.000071 BFGS: 148 12:14:17 -300.588483 0.020172 BFGS: 149 12:14:17 -300.588531 0.066349 BFGS: 150 12:14:17 -300.588467 0.000072 BFGS: 151 12:14:17 -300.588463 0.000071 BFGS: 152 12:14:17 -300.588482 0.020172 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BFGS: 228 12:14:18 -300.588538 0.066351 BFGS: 229 12:14:18 -300.588470 0.000072 BFGS: 230 12:14:18 -300.588487 0.020172 BFGS: 231 12:14:18 -300.588470 0.000072 BFGS: 232 12:14:18 -300.588468 0.000072 BFGS: 233 12:14:18 -300.588469 0.000070 BFGS: 234 12:14:18 -300.588489 0.020172 BFGS: 235 12:14:18 -300.588488 0.020171 BFGS: 236 12:14:18 -300.588469 0.000072 BFGS: 237 12:14:18 -300.588486 0.020172 BFGS: 238 12:14:18 -300.588461 0.000071 BFGS: 239 12:14:18 -300.588467 0.000072 BFGS: 240 12:14:18 -300.588487 0.020172 BFGS: 241 12:14:18 -300.588467 0.000071 BFGS: 242 12:14:18 -300.588463 0.000071 BFGS: 243 12:14:18 -300.588466 0.000072 BFGS: 244 12:14:18 -300.588466 0.000072 BFGS: 245 12:14:18 -300.588463 0.000071 BFGS: 246 12:14:18 -300.588466 0.000072 BFGS: 247 12:14:18 -300.588482 0.020172 BFGS: 248 12:14:18 -300.588482 0.020172 BFGS: 249 12:14:18 -300.588465 0.000071 BFGS: 250 12:14:18 -300.588463 0.000071 BFGS: 251 12:14:18 -300.588468 0.000072 BFGS: 252 12:14:18 -300.588465 0.000071 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-300.588468 0.000071 BFGS: 9739 12:34:39 -300.588467 0.000071 BFGS: 9740 12:34:39 -300.588464 0.000071 BFGS: 9741 12:34:39 -300.588482 0.020172 BFGS: 9742 12:34:39 -300.588466 0.000071 BFGS: 9743 12:34:40 -300.588463 0.000071 BFGS: 9744 12:34:40 -300.588467 0.000071 BFGS: 9745 12:34:40 -300.588465 0.000071 BFGS: 9746 12:34:40 -300.588464 0.000071 BFGS: 9747 12:34:40 -300.588533 0.066351 BFGS: 9748 12:34:40 -300.588465 0.000071 BFGS: 9749 12:34:40 -300.588533 0.066352 BFGS: 9750 12:34:40 -300.588487 0.020172 BFGS: 9751 12:34:40 -300.588487 0.020172 BFGS: 9752 12:34:40 -300.588470 0.000071 BFGS: 9753 12:34:40 -300.588468 0.000071 BFGS: 9754 12:34:41 -300.588469 0.000071 BFGS: 9755 12:34:41 -300.588543 0.070954 BFGS: 9756 12:34:41 -300.588464 0.000071 BFGS: 9757 12:34:41 -300.588471 0.000071 BFGS: 9758 12:34:41 -300.588471 0.000071 BFGS: 9759 12:34:41 -300.588466 0.000071 BFGS: 9760 12:34:41 -300.588469 0.000071 BFGS: 9761 12:34:41 -300.588468 0.000071 BFGS: 9762 12:34:41 -300.588468 0.000071 BFGS: 9763 12:34:41 -300.588464 0.000071 BFGS: 9764 12:34:41 -300.588468 0.000071 BFGS: 9765 12:34:41 -300.588473 0.000071 BFGS: 9766 12:34:42 -300.588461 0.000071 BFGS: 9767 12:34:42 -300.588465 0.000071 BFGS: 9768 12:34:42 -300.588465 0.000071 BFGS: 9769 12:34:42 -300.588482 0.020172 BFGS: 9770 12:34:42 -300.588472 0.000071 BFGS: 9771 12:34:42 -300.588464 0.000071 BFGS: 9772 12:34:42 -300.588465 0.000071 BFGS: 9773 12:34:42 -300.588461 0.000071 BFGS: 9774 12:34:42 -300.588465 0.000071 BFGS: 9775 12:34:42 -300.588464 0.000071 BFGS: 9776 12:34:42 -300.588464 0.000071 BFGS: 9777 12:34:42 -300.588463 0.000071 BFGS: 9778 12:34:43 -300.588464 0.000071 BFGS: 9779 12:34:43 -300.588532 0.066351 BFGS: 9780 12:34:43 -300.588470 0.000071 BFGS: 9781 12:34:43 -300.588484 0.020173 BFGS: 9782 12:34:43 -300.588473 0.000071 BFGS: 9783 12:34:43 -300.588469 0.000071 BFGS: 9784 12:34:43 -300.588469 0.000071 BFGS: 9785 12:34:43 -300.588468 0.000071 BFGS: 9786 12:34:43 -300.588471 0.000071 BFGS: 9787 12:34:43 -300.588465 0.000071 BFGS: 9788 12:34:43 -300.588465 0.000071 BFGS: 9789 12:34:43 -300.588465 0.000071 BFGS: 9790 12:34:43 -300.588526 0.066352 BFGS: 9791 12:34:44 -300.588474 0.000071 BFGS: 9792 12:34:44 -300.588466 0.000071 BFGS: 9793 12:34:44 -300.588470 0.000071 BFGS: 9794 12:34:44 -300.588470 0.000071 BFGS: 9795 12:34:44 -300.588470 0.000071 BFGS: 9796 12:34:44 -300.588466 0.000071 BFGS: 9797 12:34:44 -300.588465 0.000071 BFGS: 9798 12:34:44 -300.588461 0.000071 BFGS: 9799 12:34:44 -300.588482 0.020172 BFGS: 9800 12:34:44 -300.588486 0.020172 BFGS: 9801 12:34:44 -300.588473 0.000071 BFGS: 9802 12:34:45 -300.588472 0.000071 BFGS: 9803 12:34:45 -300.588464 0.000071 BFGS: 9804 12:34:45 -300.588468 0.000071 BFGS: 9805 12:34:45 -300.588466 0.000071 BFGS: 9806 12:34:45 -300.588479 0.020173 BFGS: 9807 12:34:45 -300.588492 0.020172 BFGS: 9808 12:34:45 -300.588537 0.066351 BFGS: 9809 12:34:45 -300.588468 0.000071 BFGS: 9810 12:34:45 -300.588469 0.000071 BFGS: 9811 12:34:45 -300.588468 0.000071 BFGS: 9812 12:34:45 -300.588470 0.000071 BFGS: 9813 12:34:46 -300.588465 0.000071 BFGS: 9814 12:34:46 -300.588468 0.000071 BFGS: 9815 12:34:46 -300.588468 0.000071 BFGS: 9816 12:34:46 -300.588468 0.000071 BFGS: 9817 12:34:46 -300.588468 0.000071 BFGS: 9818 12:34:46 -300.588465 0.000071 BFGS: 9819 12:34:46 -300.588468 0.000071 BFGS: 9820 12:34:46 -300.588465 0.000071 BFGS: 9821 12:34:46 -300.588465 0.000071 BFGS: 9822 12:34:47 -300.588465 0.000071 BFGS: 9823 12:34:47 -300.588464 0.000071 BFGS: 9824 12:34:47 -300.588464 0.000071 BFGS: 9825 12:34:47 -300.588464 0.000071 BFGS: 9826 12:34:47 -300.588468 0.000071 BFGS: 9827 12:34:47 -300.588464 0.000071 BFGS: 9828 12:34:47 -300.588482 0.020172 BFGS: 9829 12:34:48 -300.588469 0.000071 BFGS: 9830 12:34:48 -300.588469 0.000071 BFGS: 9831 12:34:48 -300.588461 0.000071 BFGS: 9832 12:34:48 -300.588463 0.000071 BFGS: 9833 12:34:48 -300.588464 0.000071 BFGS: 9834 12:34:48 -300.588467 0.000071 BFGS: 9835 12:34:48 -300.588482 0.020172 BFGS: 9836 12:34:48 -300.588469 0.000071 BFGS: 9837 12:34:48 -300.588469 0.000071 BFGS: 9838 12:34:49 -300.588464 0.000071 BFGS: 9839 12:34:49 -300.588463 0.000071 BFGS: 9840 12:34:49 -300.588464 0.000071 BFGS: 9841 12:34:49 -300.588467 0.000071 BFGS: 9842 12:34:49 -300.588482 0.020172 BFGS: 9843 12:34:49 -300.588467 0.000071 BFGS: 9844 12:34:49 -300.588536 0.070954 BFGS: 9845 12:34:49 -300.588474 0.000071 BFGS: 9846 12:34:49 -300.588473 0.000071 BFGS: 9847 12:34:50 -300.588465 0.000071 BFGS: 9848 12:34:50 -300.588463 0.000071 BFGS: 9849 12:34:50 -300.588464 0.000071 BFGS: 9850 12:34:50 -300.588482 0.020172 BFGS: 9851 12:34:50 -300.588474 0.000071 BFGS: 9852 12:34:50 -300.588474 0.000071 BFGS: 9853 12:34:50 -300.588461 0.000071 BFGS: 9854 12:34:50 -300.588529 0.066351 BFGS: 9855 12:34:50 -300.588468 0.000071 BFGS: 9856 12:34:51 -300.588469 0.000071 BFGS: 9857 12:34:51 -300.588468 0.000071 BFGS: 9858 12:34:51 -300.588466 0.000071 BFGS: 9859 12:34:51 -300.588488 0.020172 BFGS: 9860 12:34:51 -300.588474 0.000071 BFGS: 9861 12:34:51 -300.588469 0.000071 BFGS: 9862 12:34:51 -300.588469 0.000071 BFGS: 9863 12:34:51 -300.588465 0.000071 BFGS: 9864 12:34:51 -300.588482 0.020172 BFGS: 9865 12:34:51 -300.588473 0.000071 BFGS: 9866 12:34:52 -300.588486 0.020173 BFGS: 9867 12:34:52 -300.588473 0.000071 BFGS: 9868 12:34:52 -300.588486 0.020172 BFGS: 9869 12:34:52 -300.588487 0.020172 BFGS: 9870 12:34:52 -300.588487 0.020172 BFGS: 9871 12:34:52 -300.588472 0.000071 BFGS: 9872 12:34:52 -300.588468 0.000071 BFGS: 9873 12:34:52 -300.588468 0.000071 BFGS: 9874 12:34:52 -300.588470 0.000071 BFGS: 9875 12:34:52 -300.588468 0.000071 BFGS: 9876 12:34:52 -300.588468 0.000071 BFGS: 9877 12:34:52 -300.588464 0.000071 BFGS: 9878 12:34:52 -300.588468 0.000071 BFGS: 9879 12:34:52 -300.588473 0.000071 BFGS: 9880 12:34:52 -300.588465 0.000071 BFGS: 9881 12:34:52 -300.588465 0.000071 BFGS: 9882 12:34:52 -300.588468 0.000071 BFGS: 9883 12:34:52 -300.588461 0.000071 BFGS: 9884 12:34:52 -300.588463 0.000071 BFGS: 9885 12:34:52 -300.588465 0.000071 BFGS: 9886 12:34:52 -300.588467 0.000071 BFGS: 9887 12:34:52 -300.588464 0.000071 BFGS: 9888 12:34:52 -300.588464 0.000071 BFGS: 9889 12:34:52 -300.588533 0.066351 BFGS: 9890 12:34:52 -300.588466 0.000071 BFGS: 9891 12:34:52 -300.588488 0.020172 BFGS: 9892 12:34:52 -300.588474 0.000071 BFGS: 9893 12:34:52 -300.588470 0.000071 BFGS: 9894 12:34:52 -300.588540 0.070954 BFGS: 9895 12:34:52 -300.588473 0.000071 BFGS: 9896 12:34:53 -300.588469 0.000071 BFGS: 9897 12:34:53 -300.588470 0.000071 BFGS: 9898 12:34:53 -300.588533 0.066352 BFGS: 9899 12:34:53 -300.588484 0.020173 BFGS: 9900 12:34:53 -300.588468 0.000071 BFGS: 9901 12:34:53 -300.588466 0.000071 BFGS: 9902 12:34:53 -300.588470 0.000071 BFGS: 9903 12:34:53 -300.588468 0.000071 BFGS: 9904 12:34:53 -300.588470 0.000071 BFGS: 9905 12:34:53 -300.588464 0.000071 BFGS: 9906 12:34:53 -300.588468 0.000071 BFGS: 9907 12:34:53 -300.588464 0.000071 BFGS: 9908 12:34:53 -300.588465 0.000071 BFGS: 9909 12:34:53 -300.588465 0.000071 BFGS: 9910 12:34:53 -300.588465 0.000071 BFGS: 9911 12:34:53 -300.588461 0.000071 BFGS: 9912 12:34:53 -300.588464 0.000071 BFGS: 9913 12:34:53 -300.588483 0.020172 BFGS: 9914 12:34:53 -300.588487 0.020172 BFGS: 9915 12:34:53 -300.588473 0.000071 BFGS: 9916 12:34:53 -300.588490 0.020172 BFGS: 9917 12:34:53 -300.588472 0.000071 BFGS: 9918 12:34:53 -300.588483 0.020173 BFGS: 9919 12:34:53 -300.588490 0.020172 BFGS: 9920 12:34:53 -300.588487 0.020172 BFGS: 9921 12:34:53 -300.588468 0.000071 BFGS: 9922 12:34:53 -300.588469 0.000071 BFGS: 9923 12:34:53 -300.588465 0.000071 BFGS: 9924 12:34:53 -300.588468 0.000071 BFGS: 9925 12:34:53 -300.588492 0.020172 BFGS: 9926 12:34:53 -300.588468 0.000071 BFGS: 9927 12:34:53 -300.588534 0.066351 BFGS: 9928 12:34:54 -300.588484 0.020173 BFGS: 9929 12:34:54 -300.588471 0.000071 BFGS: 9930 12:34:54 -300.588468 0.000071 BFGS: 9931 12:34:54 -300.588469 0.000071 BFGS: 9932 12:34:54 -300.588468 0.000071 BFGS: 9933 12:34:54 -300.588466 0.000071 BFGS: 9934 12:34:54 -300.588470 0.000071 BFGS: 9935 12:34:54 -300.588533 0.066351 BFGS: 9936 12:34:54 -300.588467 0.000071 BFGS: 9937 12:34:54 -300.588466 0.000071 BFGS: 9938 12:34:54 -300.588466 0.000071 BFGS: 9939 12:34:54 -300.588487 0.020173 BFGS: 9940 12:34:54 -300.588465 0.000071 BFGS: 9941 12:34:54 -300.588470 0.000071 BFGS: 9942 12:34:54 -300.588468 0.000071 BFGS: 9943 12:34:54 -300.588487 0.020173 BFGS: 9944 12:34:54 -300.588468 0.000071 BFGS: 9945 12:34:54 -300.588488 0.020172 BFGS: 9946 12:34:54 -300.588487 0.020173 BFGS: 9947 12:34:54 -300.588468 0.000071 BFGS: 9948 12:34:54 -300.588469 0.000071 BFGS: 9949 12:34:54 -300.588465 0.000071 BFGS: 9950 12:34:54 -300.588469 0.000071 BFGS: 9951 12:34:54 -300.588533 0.066351 BFGS: 9952 12:34:54 -300.588466 0.000071 BFGS: 9953 12:34:54 -300.588488 0.020172 BFGS: 9954 12:34:54 -300.588491 0.020172 BFGS: 9955 12:34:54 -300.588471 0.000071 BFGS: 9956 12:34:54 -300.588487 0.020172 BFGS: 9957 12:34:54 -300.588470 0.000071 BFGS: 9958 12:34:54 -300.588464 0.000071 BFGS: 9959 12:34:54 -300.588469 0.000071 BFGS: 9960 12:34:54 -300.588465 0.000071 BFGS: 9961 12:34:54 -300.588469 0.000071 BFGS: 9962 12:34:54 -300.588470 0.000071 BFGS: 9963 12:34:55 -300.588465 0.000071 BFGS: 9964 12:34:55 -300.588468 0.000071 BFGS: 9965 12:34:55 -300.588468 0.000071 BFGS: 9966 12:34:55 -300.588533 0.066352 BFGS: 9967 12:34:55 -300.588466 0.000071 BFGS: 9968 12:34:55 -300.588473 0.000071 BFGS: 9969 12:34:55 -300.588464 0.000071 BFGS: 9970 12:34:55 -300.588468 0.000071 BFGS: 9971 12:34:55 -300.588464 0.000071 BFGS: 9972 12:34:55 -300.588468 0.000071 BFGS: 9973 12:34:55 -300.588472 0.000071 BFGS: 9974 12:34:55 -300.588465 0.000071 BFGS: 9975 12:34:55 -300.588488 0.020172 BFGS: 9976 12:34:55 -300.588473 0.000071 BFGS: 9977 12:34:55 -300.588473 0.000071 BFGS: 9978 12:34:55 -300.588466 0.000071 BFGS: 9979 12:34:55 -300.588465 0.000071 BFGS: 9980 12:34:55 -300.588469 0.000071 BFGS: 9981 12:34:55 -300.588461 0.000071 BFGS: 9982 12:34:55 -300.588463 0.000071 BFGS: 9983 12:34:55 -300.588464 0.000071 BFGS: 9984 12:34:55 -300.588464 0.000071 BFGS: 9985 12:34:55 -300.588468 0.000071 BFGS: 9986 12:34:55 -300.588482 0.020172 BFGS: 9987 12:34:55 -300.588467 0.000071 BFGS: 9988 12:34:55 -300.588463 0.000071 BFGS: 9989 12:34:55 -300.588467 0.000071 BFGS: 9990 12:34:55 -300.588464 0.000071 BFGS: 9991 12:34:55 -300.588482 0.020172 BFGS: 9992 12:34:55 -300.588467 0.000071 BFGS: 9993 12:34:55 -300.588472 0.000071 BFGS: 9994 12:34:55 -300.588464 0.000071 BFGS: 9995 12:34:55 -300.588464 0.000071 BFGS: 9996 12:34:55 -300.588467 0.000071 BFGS: 9997 12:34:55 -300.588482 0.020172 BFGS: 9998 12:34:55 -300.588537 0.066351 BFGS: 9999 12:34:55 -300.588487 0.020172 BFGS: 10000 12:34:55 -300.588471 0.000071 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.165437301040097e-07 eV/Angstrom Maximum stress component: 6.946451967308308e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.05296301 0.25 0.11229164] [0.44703699 0.75 0.61229164] [0.94703699 0.75 0.88770836] [0.55296301 0.25 0.38770836] [0.90570926 0.25 0.38923508] [0.59429074 0.75 0.88923508] [0.09429074 0.75 0.61076492] [0.40570926 0.25 0.11076492] [0.25795206 0.25 0.84970979] [0.24204794 0.75 0.34970979] [0.74204794 0.75 0.15029021] [0.75795206 0.25 0.65029021] [0.00998873 0.25 0.74330122] [0.49001127 0.75 0.24330122] [0.99001127 0.75 0.25669878] [0.50998873 0.25 0.75669878] [0.76614553 0.25 0.00161852] [0.73385447 0.75 0.50161852] [0.23385447 0.75 0.99838148] [0.26614553 0.25 0.49838148]] cellpar = Cell([[6.897065157076177, 2.194093277414909e-37, 0.0], [1.8633568223960885e-35, 2.8081688176592525, 0.0], [0.0, 0.0, 9.277219147095458]]) forces = [[-4.51453182e-07 -5.53813649e-31 -3.84925165e-07] [ 4.51453182e-07 1.43616215e-44 -3.84925165e-07] [ 4.51453182e-07 5.53813649e-31 3.84925165e-07] [-4.51453182e-07 5.53813649e-31 3.84925165e-07] [-3.49590350e-08 5.53813649e-31 3.13969155e-07] [ 3.49590350e-08 2.76906824e-31 3.13969155e-07] [ 3.49590350e-08 -2.76906824e-31 -3.13969155e-07] [-3.49590350e-08 -1.11211627e-45 -3.13969155e-07] [-2.04128937e-07 5.53813649e-31 1.15049998e-07] [ 2.04128937e-07 6.49374652e-45 1.15049998e-07] [ 2.04128937e-07 5.53813649e-31 -1.15049998e-07] [-2.04128937e-07 -6.49374652e-45 -1.15049998e-07] [-3.30131558e-07 -1.05021399e-44 8.04357872e-08] [ 3.30131558e-07 5.53813649e-31 8.04357872e-08] [ 3.30131558e-07 1.05021399e-44 -8.04357872e-08] [-3.30131558e-07 -5.53813649e-31 -8.04357872e-08] [-4.67892289e-07 -5.53813649e-31 6.16543730e-07] [ 4.67892289e-07 -5.53813649e-31 6.16543730e-07] [ 4.67892289e-07 2.76906824e-31 -6.16543730e-07] [-4.67892289e-07 -1.48845821e-44 -6.16543730e-07]] stress = [ 6.86029226e-06 6.94645197e-06 6.89410030e-06 0.00000000e+00 0.00000000e+00 -3.78803213e-41] energy per atom = -15.029423569091483 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0