element(s): ['O', 'Ti'] AFLOW prototype label: A2B_tI12_141_e_a Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8632', '2.5169549', '0.082162856'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0. 0. 0.20716286] [0. 0. 0. ]] spacegroup = 141 cell = [[3.8632, 0, 0], [0, 3.8632, 0], [0, 0, 9.7235]] ========================================= Step Time Energy fmax BFGS: 0 17:53:33 -17.947416 47.1726 BFGS: 1 17:53:33 -25.124775 44.7235 BFGS: 2 17:53:33 -29.801829 41.0442 BFGS: 3 17:53:33 -34.931399 38.3742 BFGS: 4 17:53:33 -39.383004 35.7259 BFGS: 5 17:53:33 -43.465929 33.3327 BFGS: 6 17:53:33 -47.186390 31.1130 BFGS: 7 17:53:33 -50.584505 29.0618 BFGS: 8 17:53:33 -53.696601 27.1616 BFGS: 9 17:53:33 -56.554546 25.3955 BFGS: 10 17:53:33 -59.186926 23.7480 BFGS: 11 17:53:33 -61.619334 22.2072 BFGS: 12 17:53:33 -63.874741 20.7630 BFGS: 13 17:53:33 -65.972224 19.3921 BFGS: 14 17:53:33 -67.929307 18.0921 BFGS: 15 17:53:33 -69.760702 16.8542 BFGS: 16 17:53:33 -71.479067 15.6709 BFGS: 17 17:53:33 -73.095145 14.5357 BFGS: 18 17:53:33 -74.618252 13.4471 BFGS: 19 17:53:33 -76.014794 12.4227 BFGS: 20 17:53:33 -77.260479 11.4892 BFGS: 21 17:53:33 -78.382292 10.6310 BFGS: 22 17:53:33 -79.400495 9.8362 BFGS: 23 17:53:33 -80.330653 9.0957 BFGS: 24 17:53:33 -81.184955 8.4022 BFGS: 25 17:53:33 -81.973106 7.7502 BFGS: 26 17:53:33 -82.702949 7.1350 BFGS: 27 17:53:33 -83.380911 6.5528 BFGS: 28 17:53:33 -84.012325 6.0005 BFGS: 29 17:53:33 -84.601664 5.4756 BFGS: 30 17:53:33 -85.153843 4.9758 BFGS: 31 17:53:33 -85.670927 4.5001 BFGS: 32 17:53:33 -86.156596 4.0412 BFGS: 33 17:53:33 -86.613216 3.6085 BFGS: 34 17:53:33 -87.042857 3.1949 BFGS: 35 17:53:33 -87.447192 2.7995 BFGS: 36 17:53:33 -87.828063 2.4214 BFGS: 37 17:53:33 -88.187042 2.0597 BFGS: 38 17:53:33 -88.525564 1.7138 BFGS: 39 17:53:33 -88.844952 1.5478 BFGS: 40 17:53:34 -89.146429 1.6910 BFGS: 41 17:53:34 -89.431131 1.8234 BFGS: 42 17:53:34 -89.700124 1.9453 BFGS: 43 17:53:34 -89.954408 2.0576 BFGS: 44 17:53:34 -90.194926 2.1605 BFGS: 45 17:53:34 -90.422568 2.2546 BFGS: 46 17:53:34 -90.638180 2.3402 BFGS: 47 17:53:34 -90.842564 2.4178 BFGS: 48 17:53:34 -91.036485 2.4877 BFGS: 49 17:53:34 -91.220667 2.5502 BFGS: 50 17:53:34 -91.395805 2.6055 BFGS: 51 17:53:34 -91.562555 2.6539 BFGS: 52 17:53:34 -91.721663 2.7046 BFGS: 53 17:53:34 -91.873816 2.7396 BFGS: 54 17:53:34 -92.019566 2.7684 BFGS: 55 17:53:34 -92.159258 2.7903 BFGS: 56 17:53:34 -92.293390 2.8065 BFGS: 57 17:53:34 -92.423240 2.8390 BFGS: 58 17:53:34 -92.548722 2.8439 BFGS: 59 17:53:34 -92.670036 2.8436 BFGS: 60 17:53:34 -92.787585 2.8382 BFGS: 61 17:53:34 -92.901824 2.9009 BFGS: 62 17:53:34 -93.012919 2.9878 BFGS: 63 17:53:34 -93.121311 3.0668 BFGS: 64 17:53:34 -93.227313 3.1378 BFGS: 65 17:53:34 -93.331215 3.2011 BFGS: 66 17:53:34 -93.433286 3.2566 BFGS: 67 17:53:34 -93.533776 3.3044 BFGS: 68 17:53:34 -93.632914 3.3447 BFGS: 69 17:53:34 -93.730909 3.3774 BFGS: 70 17:53:34 -93.827952 3.4025 BFGS: 71 17:53:34 -93.924213 3.4202 BFGS: 72 17:53:34 -94.019845 3.4304 BFGS: 73 17:53:34 -94.114981 3.4331 BFGS: 74 17:53:34 -94.209864 3.4292 BFGS: 75 17:53:34 -94.304845 3.4176 BFGS: 76 17:53:34 -94.399493 3.3993 BFGS: 77 17:53:34 -94.493701 3.3839 BFGS: 78 17:53:34 -94.588354 3.3518 BFGS: 79 17:53:34 -94.683130 3.3129 BFGS: 80 17:53:34 -94.778185 3.2675 BFGS: 81 17:53:34 -94.874576 3.2153 BFGS: 82 17:53:34 -94.974538 3.1579 BFGS: 83 17:53:34 -95.084195 3.0900 BFGS: 84 17:53:34 -95.202281 3.0160 BFGS: 85 17:53:34 -95.333541 2.9467 BFGS: 86 17:53:34 -95.483373 2.8578 BFGS: 87 17:53:34 -95.652282 2.7519 BFGS: 88 17:53:34 -95.842796 2.6358 BFGS: 89 17:53:34 -96.059733 2.5088 BFGS: 90 17:53:34 -96.308853 2.3707 BFGS: 91 17:53:34 -96.597116 2.2209 BFGS: 92 17:53:34 -96.932983 2.1530 BFGS: 93 17:53:34 -97.326767 2.3580 BFGS: 94 17:53:34 -97.791019 2.6207 BFGS: 95 17:53:35 -98.342324 2.9983 BFGS: 96 17:53:35 -98.998269 3.3986 BFGS: 97 17:53:35 -99.778668 3.8817 BFGS: 98 17:53:35 -100.706835 4.4382 BFGS: 99 17:53:35 -101.805615 5.0446 BFGS: 100 17:53:35 -103.094231 5.6658 BFGS: 101 17:53:35 -104.576960 6.2104 BFGS: 102 17:53:35 -106.222673 6.4977 BFGS: 103 17:53:35 -107.926351 6.1949 BFGS: 104 17:53:35 -109.455184 4.7346 BFGS: 105 17:53:35 -110.393710 1.5062 BFGS: 106 17:53:35 -110.435822 1.6818 BFGS: 107 17:53:35 -110.469084 1.1695 BFGS: 108 17:53:35 -110.476603 1.1491 BFGS: 109 17:53:35 -110.574652 0.8785 BFGS: 110 17:53:35 -110.651739 0.6207 BFGS: 111 17:53:35 -110.709151 0.5150 BFGS: 112 17:53:35 -110.748017 0.6612 BFGS: 113 17:53:35 -110.769373 0.7280 BFGS: 114 17:53:35 -110.775207 0.6901 BFGS: 115 17:53:35 -110.777411 0.6131 BFGS: 116 17:53:35 -110.783972 0.1988 BFGS: 117 17:53:35 -110.785571 0.0394 BFGS: 118 17:53:35 -110.785841 0.0051 BFGS: 119 17:53:35 -110.785843 0.0005 BFGS: 120 17:53:35 -110.785843 0.0000 BFGS: 121 17:53:35 -110.785843 0.0000 BFGS: 122 17:53:35 -110.785843 0.0000 Minimization converged after 122 steps. Maximum force component: 2.766407198620764e-09 eV/Angstrom Maximum stress component: 1.5007709460785895e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 1.33655687e-32 3.88348383e-01] [5.00000000e-01 5.00000000e-01 8.88348383e-01] [0.00000000e+00 5.00000000e-01 6.38348383e-01] [5.00000000e-01 0.00000000e+00 1.38348383e-01] [5.00000000e-01 3.47504786e-32 3.61651617e-01] [1.25217188e-32 5.00000000e-01 8.61651617e-01] [5.00000000e-01 5.00000000e-01 1.11651617e-01] [0.00000000e+00 5.34622748e-33 6.11651617e-01] [0.00000000e+00 1.90237022e-32 5.90553974e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.51434441e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 8.55396397e-32 7.50000000e-01]] cellpar = Cell([[4.611083868771775, 2.6241800577164843e-36, -9.773568061169701e-37], [3.527751438084745e-36, 4.611083868771775, 5.6897959382886e-17], [-6.9089309597429185e-37, 1.9309944257155917e-16, 5.932453442546169]]) forces = [[-2.27343987e-31 9.00456107e-26 2.76640720e-09] [ 2.55761986e-31 9.00456853e-26 2.76640720e-09] [ 3.55224980e-33 9.00460014e-26 2.76640720e-09] [ 2.13134988e-32 9.00453762e-26 2.76640720e-09] [ 4.15613227e-31 -9.00456817e-26 -2.76640720e-09] [ 1.92321024e-31 -9.00456462e-26 -2.76640720e-09] [ 3.72986229e-32 -9.00453762e-26 -2.76640720e-09] [ 6.57166213e-32 -9.00459446e-26 -2.76640720e-09] [-9.23584948e-32 -7.27500759e-30 -8.97691515e-47] [-1.81875190e-30 -3.63750379e-30 -2.92492537e-31] [-2.30185787e-30 1.00031354e-29 1.23432583e-46] [-2.95547183e-30 -9.09375949e-31 1.16997015e-30]] stress = [ 1.97833655e-11 1.97833655e-11 1.50077095e-10 5.88946880e-27 -2.66263723e-47 -1.62101146e-63] energy per atom = -9.232153565503156 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0