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 12:45:51 -54.182107 31.923720 BFGS: 1 12:45:52 -58.868013 30.562889 BFGS: 2 12:45:52 -63.353292 29.248429 BFGS: 3 12:45:53 -67.644784 27.978799 BFGS: 4 12:45:53 -71.749099 26.752508 BFGS: 5 12:45:54 -75.672631 25.568117 BFGS: 6 12:45:54 -79.421559 24.424234 BFGS: 7 12:45:55 -83.001859 23.319516 BFGS: 8 12:45:55 -86.419307 22.252665 BFGS: 9 12:45:56 -89.679807 21.240496 BFGS: 10 12:45:56 -92.790815 20.245403 BFGS: 11 12:45:57 -95.755140 19.284546 BFGS: 12 12:45:57 -98.577834 18.356793 BFGS: 13 12:45:58 -101.265436 17.488925 BFGS: 14 12:45:58 -103.823506 16.623744 BFGS: 15 12:45:59 -106.254056 15.788502 BFGS: 16 12:45:59 -108.561504 14.982213 BFGS: 17 12:45:59 -110.750120 14.203922 BFGS: 18 12:46:00 -112.824034 13.452709 BFGS: 19 12:46:00 -114.787242 12.727681 BFGS: 20 12:46:01 -116.643605 12.027977 BFGS: 21 12:46:01 -118.396859 11.352765 BFGS: 22 12:46:02 -120.050619 10.701240 BFGS: 23 12:46:02 -121.608377 10.072623 BFGS: 24 12:46:03 -123.073607 9.474932 BFGS: 25 12:46:03 -124.450697 8.889779 BFGS: 26 12:46:04 -125.741577 8.325353 BFGS: 27 12:46:04 -126.949305 7.780975 BFGS: 28 12:46:05 -128.076839 7.255985 BFGS: 29 12:46:05 -129.127039 6.749749 BFGS: 30 12:46:06 -130.102671 6.261652 BFGS: 31 12:46:06 -131.006411 5.791098 BFGS: 32 12:46:06 -131.840849 5.337513 BFGS: 33 12:46:07 -132.608486 4.900341 BFGS: 34 12:46:07 -133.311745 4.479043 BFGS: 35 12:46:08 -133.952966 4.073099 BFGS: 36 12:46:08 -134.535100 3.686593 BFGS: 37 12:46:09 -135.059653 3.309802 BFGS: 38 12:46:09 -135.528736 2.946905 BFGS: 39 12:46:10 -135.944397 2.597447 BFGS: 40 12:46:10 -136.308620 2.260986 BFGS: 41 12:46:11 -136.624705 1.953972 BFGS: 42 12:46:11 -136.894254 1.642017 BFGS: 43 12:46:12 -137.117898 1.341825 BFGS: 44 12:46:12 -137.297371 1.053010 BFGS: 45 12:46:13 -137.434351 0.775199 BFGS: 46 12:46:13 -137.530463 0.508031 BFGS: 47 12:46:14 -137.587275 0.251155 BFGS: 48 12:46:14 -137.606283 0.009626 BFGS: 49 12:46:14 -137.606312 0.000193 BFGS: 50 12:46:15 -137.606312 0.000000 BFGS: 51 12:46:15 -137.606312 0.000000 Minimization converged after 51 steps. Maximum force component: 2.846526803909676e-30 eV/Angstrom Maximum stress component: 1.0634693569803142e-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 = [[0.00000000e+00 1.08457157e-32 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 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([[8.44893989043944, 2.305035841304119e-33, -9.297478771103102e-32], [-1.0034311320499983e-32, 8.44893989043944, 4.2608633213461374e-17], [2.728530543537236e-32, 4.260863321346132e-17, 8.44893989043944]]) forces = [[-3.03745238e-32 2.34317755e-31 1.29600228e-31] [-1.30176531e-31 -2.44080995e-31 -1.73568708e-32] [-2.15604879e-32 1.82247143e-31 1.61635859e-31] [ 2.10452058e-31 -2.60353061e-32 -3.90529592e-32] [-8.02755272e-32 4.55617857e-32 -4.33921769e-32] [ 2.51674626e-31 8.08179295e-32 -3.14593282e-32] [ 8.67843538e-32 -1.99604014e-31 -5.20706123e-32] [ 1.53771027e-31 1.73568708e-32 8.24451361e-32] [ 2.25639320e-31 -3.47137415e-32 -5.20706123e-32] [ 2.63824435e-30 8.50486667e-31 2.49938939e-30] [-1.11083973e-30 2.77709932e-31 6.94274830e-31] [-3.47137415e-31 9.98020068e-32 -1.12819660e-30] [-1.04141225e-30 -3.99208027e-31 -2.03075388e-30] [-4.68635510e-31 -6.94274830e-32 2.08282449e-31] [-1.11083973e-30 8.33129796e-31 -1.80511456e-30] [ 6.07490476e-32 -3.47137415e-32 -4.68635510e-31] [ 8.33129796e-31 -1.08371962e-30 -1.56211837e-30] [-6.24847347e-31 3.47137415e-31 4.51278640e-31] [-8.33129796e-31 -2.49938939e-30 1.38854966e-30] [-9.71984762e-31 -1.38854966e-31 1.04141225e-30] [ 2.25639320e-31 4.16564898e-31 -5.90133606e-31] [ 1.42326340e-30 -2.30846381e-30 2.84652680e-30] [-1.11083973e-30 1.49269088e-30 -3.81851157e-31] [ 1.38854966e-31 4.16564898e-31 -2.77709932e-31]] stress = [-1.06346936e-13 -1.06346936e-13 -1.06346936e-13 -5.82285636e-29 8.40567357e-62 3.45504369e-62] energy per atom = -5.7335963401794805 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0