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 12:07:25 -17.947416 47.172610 BFGS: 1 12:07:25 -25.124775 44.723456 BFGS: 2 12:07:26 -29.801829 41.044158 BFGS: 3 12:07:26 -34.931399 38.374212 BFGS: 4 12:07:26 -39.383004 35.725906 BFGS: 5 12:07:27 -43.465929 33.332670 BFGS: 6 12:07:27 -47.186390 31.112952 BFGS: 7 12:07:27 -50.584505 29.061771 BFGS: 8 12:07:28 -53.696601 27.161623 BFGS: 9 12:07:28 -56.554546 25.395535 BFGS: 10 12:07:28 -59.186926 23.748005 BFGS: 11 12:07:29 -61.619334 22.207174 BFGS: 12 12:07:29 -63.874741 20.763017 BFGS: 13 12:07:29 -65.972224 19.392080 BFGS: 14 12:07:30 -67.929307 18.092103 BFGS: 15 12:07:30 -69.760702 16.854246 BFGS: 16 12:07:30 -71.479067 15.670923 BFGS: 17 12:07:31 -73.095145 14.535667 BFGS: 18 12:07:31 -74.618252 13.447054 BFGS: 19 12:07:31 -76.014794 12.422739 BFGS: 20 12:07:32 -77.260479 11.489246 BFGS: 21 12:07:32 -78.382292 10.630999 BFGS: 22 12:07:32 -79.400495 9.836180 BFGS: 23 12:07:33 -80.330653 9.095653 BFGS: 24 12:07:33 -81.184955 8.402243 BFGS: 25 12:07:33 -81.973106 7.750233 BFGS: 26 12:07:34 -82.702949 7.135009 BFGS: 27 12:07:34 -83.380911 6.552808 BFGS: 28 12:07:34 -84.012325 6.000528 BFGS: 29 12:07:35 -84.601664 5.475588 BFGS: 30 12:07:35 -85.153843 4.975821 BFGS: 31 12:07:35 -85.670927 4.500123 BFGS: 32 12:07:36 -86.156596 4.041155 BFGS: 33 12:07:36 -86.613216 3.608476 BFGS: 34 12:07:36 -87.042857 3.194855 BFGS: 35 12:07:37 -87.447192 2.799523 BFGS: 36 12:07:37 -87.828063 2.421415 BFGS: 37 12:07:37 -88.187042 2.059736 BFGS: 38 12:07:38 -88.525564 1.713777 BFGS: 39 12:07:38 -88.844952 1.547827 BFGS: 40 12:07:38 -89.146429 1.691047 BFGS: 41 12:07:39 -89.431131 1.823355 BFGS: 42 12:07:39 -89.700124 1.945346 BFGS: 43 12:07:39 -89.954408 2.057560 BFGS: 44 12:07:40 -90.194926 2.160490 BFGS: 45 12:07:40 -90.422568 2.254581 BFGS: 46 12:07:40 -90.638180 2.340240 BFGS: 47 12:07:41 -90.842564 2.417838 BFGS: 48 12:07:41 -91.036485 2.487710 BFGS: 49 12:07:41 -91.220667 2.550164 BFGS: 50 12:07:42 -91.395805 2.605480 BFGS: 51 12:07:42 -91.562555 2.653913 BFGS: 52 12:07:42 -91.721663 2.704593 BFGS: 53 12:07:43 -91.873816 2.739618 BFGS: 54 12:07:43 -92.019566 2.768410 BFGS: 55 12:07:43 -92.159258 2.790300 BFGS: 56 12:07:44 -92.293390 2.806455 BFGS: 57 12:07:44 -92.423240 2.838999 BFGS: 58 12:07:44 -92.548722 2.843944 BFGS: 59 12:07:45 -92.670036 2.843640 BFGS: 60 12:07:45 -92.787585 2.838193 BFGS: 61 12:07:45 -92.901824 2.900910 BFGS: 62 12:07:46 -93.012919 2.987844 BFGS: 63 12:07:46 -93.121311 3.066778 BFGS: 64 12:07:46 -93.227313 3.137818 BFGS: 65 12:07:47 -93.331215 3.201056 BFGS: 66 12:07:47 -93.433286 3.256569 BFGS: 67 12:07:47 -93.533776 3.304422 BFGS: 68 12:07:48 -93.632914 3.344670 BFGS: 69 12:07:48 -93.730909 3.377357 BFGS: 70 12:07:48 -93.827952 3.402517 BFGS: 71 12:07:49 -93.924213 3.420182 BFGS: 72 12:07:49 -94.019845 3.430377 BFGS: 73 12:07:49 -94.114981 3.433133 BFGS: 74 12:07:50 -94.209864 3.429196 BFGS: 75 12:07:50 -94.304845 3.417606 BFGS: 76 12:07:50 -94.399493 3.399315 BFGS: 77 12:07:51 -94.493701 3.383886 BFGS: 78 12:07:51 -94.588354 3.351809 BFGS: 79 12:07:51 -94.683130 3.312939 BFGS: 80 12:07:52 -94.778185 3.267489 BFGS: 81 12:07:52 -94.874576 3.215349 BFGS: 82 12:07:52 -94.974538 3.157945 BFGS: 83 12:07:53 -95.084195 3.089958 BFGS: 84 12:07:53 -95.202281 3.016043 BFGS: 85 12:07:53 -95.333541 2.946672 BFGS: 86 12:07:54 -95.483373 2.857771 BFGS: 87 12:07:54 -95.652282 2.751945 BFGS: 88 12:07:54 -95.842796 2.635775 BFGS: 89 12:07:55 -96.059733 2.508818 BFGS: 90 12:07:55 -96.308853 2.370664 BFGS: 91 12:07:55 -96.597116 2.220934 BFGS: 92 12:07:56 -96.932983 2.152985 BFGS: 93 12:07:56 -97.326767 2.357992 BFGS: 94 12:07:56 -97.791019 2.620654 BFGS: 95 12:07:57 -98.342324 2.998328 BFGS: 96 12:07:57 -98.998269 3.398599 BFGS: 97 12:07:58 -99.778668 3.881712 BFGS: 98 12:07:58 -100.706835 4.438175 BFGS: 99 12:07:58 -101.805615 5.044567 BFGS: 100 12:07:59 -103.094231 5.665836 BFGS: 101 12:07:59 -104.576960 6.210429 BFGS: 102 12:08:00 -106.222673 6.497731 BFGS: 103 12:08:00 -107.926351 6.194928 BFGS: 104 12:08:00 -109.455184 4.734635 BFGS: 105 12:08:01 -110.393710 1.506206 BFGS: 106 12:08:01 -110.435822 1.681807 BFGS: 107 12:08:02 -110.469084 1.169477 BFGS: 108 12:08:02 -110.476603 1.149066 BFGS: 109 12:08:03 -110.574652 0.878504 BFGS: 110 12:08:03 -110.651739 0.620746 BFGS: 111 12:08:03 -110.709151 0.514986 BFGS: 112 12:08:04 -110.748017 0.661223 BFGS: 113 12:08:04 -110.769373 0.728023 BFGS: 114 12:08:05 -110.775207 0.690140 BFGS: 115 12:08:05 -110.777411 0.613064 BFGS: 116 12:08:05 -110.783972 0.198771 BFGS: 117 12:08:06 -110.785571 0.039441 BFGS: 118 12:08:06 -110.785841 0.005142 BFGS: 119 12:08:07 -110.785843 0.000537 BFGS: 120 12:08:07 -110.785843 0.000004 BFGS: 121 12:08:07 -110.785843 0.000000 BFGS: 122 12:08:08 -110.785843 0.000000 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