element(s): ['Co', 'Ti'] AFLOW prototype label: AB2_cF24_227_a_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6806'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[7.6806, 0, 0], [0, 7.6806, 0], [0, 0, 7.6806]] ========================================= Step Time Energy fmax BFGS: 0 14:00:06 -54.182107 31.923720 BFGS: 1 14:00:06 -58.868013 30.562889 BFGS: 2 14:00:07 -63.353292 29.248429 BFGS: 3 14:00:07 -67.644784 27.978799 BFGS: 4 14:00:07 -71.749099 26.752508 BFGS: 5 14:00:08 -75.672631 25.568117 BFGS: 6 14:00:08 -79.421559 24.424234 BFGS: 7 14:00:08 -83.001859 23.319516 BFGS: 8 14:00:09 -86.419307 22.252665 BFGS: 9 14:00:09 -89.679807 21.240496 BFGS: 10 14:00:10 -92.790815 20.245403 BFGS: 11 14:00:10 -95.755140 19.284546 BFGS: 12 14:00:11 -98.577834 18.356793 BFGS: 13 14:00:11 -101.265436 17.488925 BFGS: 14 14:00:11 -103.823506 16.623744 BFGS: 15 14:00:12 -106.254056 15.788502 BFGS: 16 14:00:12 -108.561504 14.982213 BFGS: 17 14:00:13 -110.750120 14.203922 BFGS: 18 14:00:13 -112.824034 13.452709 BFGS: 19 14:00:13 -114.787242 12.727681 BFGS: 20 14:00:14 -116.643605 12.027977 BFGS: 21 14:00:14 -118.396859 11.352765 BFGS: 22 14:00:15 -120.050619 10.701240 BFGS: 23 14:00:15 -121.608377 10.072623 BFGS: 24 14:00:15 -123.073607 9.474932 BFGS: 25 14:00:16 -124.450697 8.889779 BFGS: 26 14:00:16 -125.741577 8.325353 BFGS: 27 14:00:17 -126.949305 7.780975 BFGS: 28 14:00:18 -128.076839 7.255985 BFGS: 29 14:00:18 -129.127039 6.749749 BFGS: 30 14:00:18 -130.102671 6.261652 BFGS: 31 14:00:19 -131.006411 5.791098 BFGS: 32 14:00:20 -131.840849 5.337513 BFGS: 33 14:00:20 -132.608486 4.900341 BFGS: 34 14:00:20 -133.311745 4.479043 BFGS: 35 14:00:21 -133.952966 4.073099 BFGS: 36 14:00:21 -134.535100 3.686593 BFGS: 37 14:00:22 -135.059653 3.309802 BFGS: 38 14:00:22 -135.528736 2.946905 BFGS: 39 14:00:23 -135.944397 2.597447 BFGS: 40 14:00:23 -136.308620 2.260986 BFGS: 41 14:00:24 -136.624705 1.953972 BFGS: 42 14:00:24 -136.894254 1.642017 BFGS: 43 14:00:25 -137.117898 1.341825 BFGS: 44 14:00:25 -137.297371 1.053010 BFGS: 45 14:00:26 -137.434351 0.775199 BFGS: 46 14:00:26 -137.530463 0.508031 BFGS: 47 14:00:26 -137.587275 0.251155 BFGS: 48 14:00:26 -137.606283 0.009626 BFGS: 49 14:00:27 -137.606312 0.000193 BFGS: 50 14:00:27 -137.606312 0.000000 BFGS: 51 14:00:27 -137.606312 0.000000 Minimization converged after 51 steps. Maximum force component: 5.4153436757306045e-30 eV/Angstrom Maximum stress component: 1.0510550885907064e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[2.18530859e-33 8.02461210e-33 0.00000000e+00] [5.80528661e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.47078323e-34] [5.00000000e-01 1.03944881e-32 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[8.448939890439442, 4.776658832992453e-33, -1.819323231874311e-32], [6.656467956261312e-33, 8.448939890439442, 1.642650396190746e-17], [-2.5100919997525557e-33, 1.6426503961907456e-17, 8.448939890439442]]) forces = [[-8.24451361e-32 -1.73568708e-32 -2.51674626e-31] [ 1.08480442e-31 -2.16960884e-31 1.56211837e-31] [-1.56211837e-31 3.21102109e-31 -2.25639320e-31] [ 7.81059184e-32 1.60551054e-31 8.67843538e-33] [ 1.73568708e-32 -2.69031497e-31 -2.42996191e-31] [ 3.47137415e-32 -2.60353061e-32 3.47137415e-32] [-8.67843538e-32 1.21498095e-31 -1.38854966e-31] [-1.47533401e-31 1.73568708e-32 1.73568708e-31] [ 2.77709932e-30 -2.77709932e-31 6.94274830e-31] [-1.94396952e-30 3.47137415e-30 4.44335891e-30] [ 3.19366422e-30 2.91595429e-30 2.08282449e-30] [ 1.66625959e-30 2.49938939e-30 2.77709932e-31] [ 5.41534368e-30 6.94274830e-31 3.05480925e-30] [ 3.05480925e-30 1.52740463e-30 3.88793905e-30] [-6.94274830e-32 -1.11083973e-30 6.94274830e-32] [ 3.05480925e-30 -1.94396952e-30 6.94274830e-31] [ 1.11083973e-30 8.33129796e-31 2.63824435e-30] [ 2.36053442e-30 4.31940893e-48 2.22167946e-30] [ 2.29110694e-30 -3.05480925e-30 1.94396952e-30] [ 1.94396952e-30 2.49938939e-30 2.08282449e-30] [ 2.91595429e-30 -1.66625959e-30 2.77709932e-31] [-8.33129796e-31 4.44335891e-30 -3.05480925e-30] [ 4.44335891e-30 3.19366422e-30 -5.55419864e-31] [ 2.42996191e-30 -2.77709932e-31 3.47137415e-31]] stress = [-1.05105509e-13 -1.05105509e-13 -1.05105509e-13 6.21738174e-29 -5.75565514e-35 2.21397624e-50] energy per atom = -5.733596340179484 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0