element(s): ['O', 'Ti'] AFLOW prototype label: A2B_hP9_152_c_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6531', '1.0919495', '0.4604408', '0.41863831', '0.27991304', '0.21791844'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.72008696 0.13872527 0.55125177] [0.4604408 0. 0.33333333]] spacegroup = 152 cell = [[5.6531, 0, 0], [-2.82655, 4.8957282101338, 0], [0, 0, 6.1729]] ========================================= Step Time Energy fmax BFGS: 0 15:38:00 -14.192676 5.209028 BFGS: 1 15:38:00 -15.936881 5.249233 BFGS: 2 15:38:00 -17.644989 5.253786 BFGS: 3 15:38:00 -19.312256 5.225561 BFGS: 4 15:38:00 -20.936403 5.179319 BFGS: 5 15:38:00 -22.514489 4.661328 BFGS: 6 15:38:00 -23.515670 2.648641 BFGS: 7 15:38:00 -24.193783 2.790946 BFGS: 8 15:38:00 -24.762988 2.736399 BFGS: 9 15:38:00 -25.294874 2.630017 BFGS: 10 15:38:00 -25.803899 2.582266 BFGS: 11 15:38:00 -26.291108 2.542771 BFGS: 12 15:38:00 -26.773198 2.489847 BFGS: 13 15:38:00 -27.250114 2.419485 BFGS: 14 15:38:00 -27.718097 2.335575 BFGS: 15 15:38:00 -28.171566 2.240248 BFGS: 16 15:38:00 -28.607782 2.161360 BFGS: 17 15:38:00 -29.020245 2.111982 BFGS: 18 15:38:00 -29.394958 2.050552 BFGS: 19 15:38:00 -29.719754 1.967115 BFGS: 20 15:38:00 -30.018847 1.798156 BFGS: 21 15:38:00 -30.305062 1.662252 BFGS: 22 15:38:00 -30.589099 1.811524 BFGS: 23 15:38:00 -30.871347 1.952622 BFGS: 24 15:38:00 -31.151723 2.089565 BFGS: 25 15:38:00 -31.430969 2.218254 BFGS: 26 15:38:00 -31.704585 2.310360 BFGS: 27 15:38:00 -31.974042 2.386043 BFGS: 28 15:38:00 -32.240224 2.441575 BFGS: 29 15:38:00 -32.499156 2.479091 BFGS: 30 15:38:00 -32.748651 2.502620 BFGS: 31 15:38:00 -32.988105 2.514300 BFGS: 32 15:38:00 -33.219598 2.616025 BFGS: 33 15:38:00 -33.446430 2.769436 BFGS: 34 15:38:00 -33.673456 2.903371 BFGS: 35 15:38:00 -33.904324 3.030828 BFGS: 36 15:38:00 -34.143837 3.173180 BFGS: 37 15:38:00 -34.394493 3.286376 BFGS: 38 15:38:00 -34.782974 3.694448 BFGS: 39 15:38:00 -35.712746 3.523396 BFGS: 40 15:38:00 -35.976923 3.585187 BFGS: 41 15:38:00 -36.441970 4.057779 BFGS: 42 15:38:00 -37.353582 4.327955 BFGS: 43 15:38:00 -38.537727 4.573113 BFGS: 44 15:38:00 -39.519434 4.710086 BFGS: 45 15:38:00 -40.396037 4.988840 BFGS: 46 15:38:00 -41.218620 5.257051 BFGS: 47 15:38:00 -42.002690 5.463154 BFGS: 48 15:38:00 -42.753109 5.624024 BFGS: 49 15:38:00 -43.472562 5.746968 BFGS: 50 15:38:00 -44.170153 6.138469 BFGS: 51 15:38:00 -44.863412 6.654282 BFGS: 52 15:38:00 -45.570366 7.112663 BFGS: 53 15:38:00 -46.297521 7.494648 BFGS: 54 15:38:00 -47.044957 7.824094 BFGS: 55 15:38:00 -47.817058 8.155077 BFGS: 56 15:38:00 -48.618017 8.476233 BFGS: 57 15:38:00 -49.454539 8.903752 BFGS: 58 15:38:00 -50.345499 9.563768 BFGS: 59 15:38:00 -51.273882 10.138897 BFGS: 60 15:38:00 -52.244249 10.658011 BFGS: 61 15:38:00 -53.257514 11.111591 BFGS: 62 15:38:00 -54.317464 11.566818 BFGS: 63 15:38:00 -55.436206 11.985436 BFGS: 64 15:38:00 -56.608636 12.312392 BFGS: 65 15:38:00 -57.834394 12.580900 BFGS: 66 15:38:00 -59.118920 12.903269 BFGS: 67 15:38:00 -60.456336 13.336498 BFGS: 68 15:38:00 -61.829459 13.766632 BFGS: 69 15:38:00 -63.242601 14.102571 BFGS: 70 15:38:00 -64.674557 14.347105 BFGS: 71 15:38:00 -66.098007 14.506826 BFGS: 72 15:38:00 -67.501640 14.790208 BFGS: 73 15:38:00 -68.853465 15.418844 BFGS: 74 15:38:00 -70.227025 16.015345 BFGS: 75 15:38:00 -71.652924 16.260052 BFGS: 76 15:38:00 -73.106846 16.026607 BFGS: 77 15:38:00 -74.630791 15.754243 BFGS: 78 15:38:00 -75.869488 15.689316 BFGS: 79 15:38:00 -77.275875 16.417503 BFGS: 80 15:38:00 -78.582606 16.986601 BFGS: 81 15:38:00 -79.733790 17.432043 BFGS: 82 15:38:00 -80.798163 17.799903 BFGS: 83 15:38:00 -81.820368 17.751109 BFGS: 84 15:38:00 -82.873909 17.402750 BFGS: 85 15:38:01 -84.021030 17.121873 BFGS: 86 15:38:01 -85.237287 17.294739 BFGS: 87 15:38:01 -86.477387 17.533725 BFGS: 88 15:38:01 -87.756251 17.843122 BFGS: 89 15:38:01 -89.079200 18.329022 BFGS: 90 15:38:01 -90.478253 19.399967 BFGS: 91 15:38:01 -91.939157 20.561435 BFGS: 92 15:38:01 -93.425877 21.708696 BFGS: 93 15:38:01 -94.986357 22.861912 BFGS: 94 15:38:01 -96.626081 24.253137 BFGS: 95 15:38:01 -98.395563 26.064554 BFGS: 96 15:38:01 -100.312527 27.777167 BFGS: 97 15:38:01 -102.346580 29.369110 BFGS: 98 15:38:01 -104.491930 30.837143 BFGS: 99 15:38:01 -106.737550 32.512437 BFGS: 100 15:38:01 -109.113888 34.470494 BFGS: 101 15:38:01 -111.642171 36.338433 BFGS: 102 15:38:01 -114.264845 37.855211 BFGS: 103 15:38:01 -116.937087 38.766126 BFGS: 104 15:38:01 -119.627190 37.890135 BFGS: 105 15:38:01 -121.993222 36.076337 BFGS: 106 15:38:01 -124.134557 35.677706 BFGS: 107 15:38:01 -126.180708 34.840974 BFGS: 108 15:38:01 -128.173801 34.024440 BFGS: 109 15:38:01 -130.137650 34.360295 BFGS: 110 15:38:01 -132.176085 35.734977 BFGS: 111 15:38:01 -134.252560 37.741251 BFGS: 112 15:38:01 -136.204708 40.044644 BFGS: 113 15:38:01 -138.467868 44.250033 BFGS: 114 15:38:01 -141.091611 49.489686 BFGS: 115 15:38:01 -143.947735 54.754644 BFGS: 116 15:38:01 -146.825732 59.681937 BFGS: 117 15:38:01 -149.809512 64.505537 BFGS: 118 15:38:01 -152.873108 69.360216 BFGS: 119 15:38:01 -155.905076 72.339614 BFGS: 120 15:38:01 -158.499520 67.962828 BFGS: 121 15:38:01 -160.832751 62.968472 BFGS: 122 15:38:01 -162.626260 55.364441 BFGS: 123 15:38:01 -164.532963 54.702128 BFGS: 124 15:38:01 -166.480891 59.411043 BFGS: 125 15:38:01 -168.867593 66.605158 BFGS: 126 15:38:01 -171.862724 75.496422 BFGS: 127 15:38:01 -175.536674 83.467329 BFGS: 128 15:38:01 -179.404191 153.293883 BFGS: 129 15:38:01 -183.670622 215.619491 BFGS: 130 15:38:01 -187.837711 255.958925 BFGS: 131 15:38:01 -191.857750 122.428417 BFGS: 132 15:38:01 -198.368167 73.106541 BFGS: 133 15:38:01 -203.560146 73.701762 BFGS: 134 15:38:01 -209.321782 92.907209 BFGS: 135 15:38:01 -215.052231 80.247833 BFGS: 136 15:38:01 -220.595790 92.742761 BFGS: 137 15:38:01 -225.771821 102.945839 BFGS: 138 15:38:01 -230.988013 124.131436 BFGS: 139 15:38:01 -238.272307 159.623258 BFGS: 140 15:38:01 -244.550348 174.000724 BFGS: 141 15:38:01 -251.325275 113.839240 BFGS: 142 15:38:01 -258.552313 248.748527 BFGS: 143 15:38:01 -266.873306 154.685760 BFGS: 144 15:38:01 -278.907105 190.769792 BFGS: 145 15:38:01 -289.828936 184.993997 BFGS: 146 15:38:01 -299.234893 181.057912 BFGS: 147 15:38:01 -309.252461 203.356327 BFGS: 148 15:38:01 -320.538969 238.144175 BFGS: 149 15:38:01 -333.711424 274.776373 BFGS: 150 15:38:01 -347.471403 269.321119 BFGS: 151 15:38:01 -361.437658 290.459791 BFGS: 152 15:38:01 -377.623495 358.463510 BFGS: 153 15:38:01 -397.069172 380.786152 BFGS: 154 15:38:01 -416.181391 391.938123 BFGS: 155 15:38:01 -437.325502 457.189161 BFGS: 156 15:38:01 -461.913245 485.985876 BFGS: 157 15:38:01 -486.042110 492.882124 BFGS: 158 15:38:01 -513.439771 600.459387 BFGS: 159 15:38:01 -542.877644 591.068731 BFGS: 160 15:38:01 -574.450846 696.343078 BFGS: 161 15:38:01 -610.635121 742.805245 BFGS: 162 15:38:01 -652.202741 912.999190 BFGS: 163 15:38:01 -699.766465 1032.800883 BFGS: 164 15:38:01 -755.065176 1141.950801 BFGS: 165 15:38:01 -818.082704 1345.709227 BFGS: 166 15:38:02 -889.222239 1589.560494 BFGS: 167 15:38:02 -971.154611 1808.631296 BFGS: 168 15:38:02 -1067.694873 2139.933673 BFGS: 169 15:38:02 -1181.673528 2508.459004 BFGS: 170 15:38:02 -1317.760639 2928.794620 BFGS: 171 15:38:02 -1481.484156 3685.757581 BFGS: 172 15:38:02 -1682.824744 4470.309931 BFGS: 173 15:38:03 -1937.174482 5588.647365 BFGS: 174 15:38:03 -2243.817189 7250.686605 BFGS: 175 15:38:04 -2620.168958 9257.457900 BFGS: 176 15:38:04 -2815.951531 10671.433611 BFGS: 177 15:38:05 -3398.547164 14446.564628 BFGS: 178 15:38:05 -4410.857967 21546.692770 BFGS: 179 15:38:06 -5961.711561 34049.497607 BFGS: 180 15:38:06 -6722.628821 40763.298932 BFGS: 181 15:38:07 -7079.375216 44306.051905 BFGS: 182 15:38:08 -7673.123589 50280.460032 BFGS: 183 15:38:09 -8585.604490 60754.465158 BFGS: 184 15:38:09 -9524.203121 73324.833720 BFGS: 185 15:38:10 -10472.485205 88491.315440 BFGS: 186 15:38:11 -11428.726746 107075.427164 BFGS: 187 15:38:12 -12451.465737 130133.525378 BFGS: 188 15:38:13 -13651.919290 162242.469755 BFGS: 189 15:38:15 -15219.041244 209824.530819 BFGS: 190 15:38:18 -17299.029310 284375.448177 BFGS: 191 15:38:21 -19783.558599 406650.120486 Minimization stalled after 191 steps. Maximum force component: 52073.296594796455 eV/Angstrom Maximum stress component: 67785.7006134549 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] basis = [[9.98588004e-01 8.90327363e-04 6.66197306e-01] [9.99109673e-01 9.97697677e-01 9.99530639e-01] [2.30232328e-03 1.41199592e-03 3.32863973e-01] [8.90327363e-04 9.98588004e-01 3.33802694e-01] [9.97697677e-01 9.99109673e-01 4.69360827e-04] [1.41199592e-03 2.30232328e-03 6.67136027e-01] [4.15392702e-01 6.80321483e-17 3.33333333e-01] [1.00000000e+00 4.15392702e-01 6.66666667e-01] [5.84607298e-01 5.84607298e-01 1.00000000e+00]] cellpar = Cell([[4.683000148435692, 5.456417673162216e-17, -4.958003479576875e-37], [-2.341500074217846, 4.055597094471621, -2.5524700297704337e-36], [-7.240001472386428e-37, 1.3293656711087252e-35, 0.06337132626100965]]) forces = [[-4.00888540e+03 2.80312241e+03 3.38088401e+02] [-4.23132519e+02 -4.87335780e+03 3.38088401e+02] [ 4.43201792e+03 2.07023539e+03 3.38088401e+02] [ 4.43201792e+03 -2.07023539e+03 -3.38088401e+02] [-4.00888540e+03 -2.80312241e+03 -3.38088401e+02] [-4.23132519e+02 4.87335780e+03 -3.38088401e+02] [ 5.20732966e+04 6.06734245e-13 -5.51312359e-33] [-2.60366483e+04 4.50967977e+04 -2.83825592e-32] [-2.60366483e+04 -4.50967977e+04 3.38956828e-32]] stress = [-6.77857006e+04 -6.77857006e+04 3.12172900e+04 1.42334987e-29 -7.73807390e-31 -1.11298363e-11] energy per atom = -2198.1731776880897 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0