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 17:16:20 -54.182107 31.9237 BFGS: 1 17:16:20 -58.868013 30.5629 BFGS: 2 17:16:20 -63.353292 29.2484 BFGS: 3 17:16:20 -67.644784 27.9788 BFGS: 4 17:16:20 -71.749099 26.7525 BFGS: 5 17:16:20 -75.672631 25.5681 BFGS: 6 17:16:20 -79.421559 24.4242 BFGS: 7 17:16:20 -83.001859 23.3195 BFGS: 8 17:16:20 -86.419307 22.2527 BFGS: 9 17:16:20 -89.679807 21.2405 BFGS: 10 17:16:20 -92.790815 20.2454 BFGS: 11 17:16:20 -95.755140 19.2845 BFGS: 12 17:16:20 -98.577834 18.3568 BFGS: 13 17:16:20 -101.265436 17.4889 BFGS: 14 17:16:20 -103.823506 16.6237 BFGS: 15 17:16:20 -106.254056 15.7885 BFGS: 16 17:16:20 -108.561504 14.9822 BFGS: 17 17:16:20 -110.750120 14.2039 BFGS: 18 17:16:20 -112.824034 13.4527 BFGS: 19 17:16:20 -114.787242 12.7277 BFGS: 20 17:16:21 -116.643605 12.0280 BFGS: 21 17:16:21 -118.396859 11.3528 BFGS: 22 17:16:21 -120.050619 10.7012 BFGS: 23 17:16:21 -121.608377 10.0726 BFGS: 24 17:16:21 -123.073607 9.4749 BFGS: 25 17:16:21 -124.450697 8.8898 BFGS: 26 17:16:21 -125.741577 8.3254 BFGS: 27 17:16:21 -126.949305 7.7810 BFGS: 28 17:16:21 -128.076839 7.2560 BFGS: 29 17:16:21 -129.127039 6.7497 BFGS: 30 17:16:21 -130.102671 6.2617 BFGS: 31 17:16:21 -131.006411 5.7911 BFGS: 32 17:16:21 -131.840849 5.3375 BFGS: 33 17:16:21 -132.608486 4.9003 BFGS: 34 17:16:21 -133.311745 4.4790 BFGS: 35 17:16:21 -133.952966 4.0731 BFGS: 36 17:16:21 -134.535100 3.6866 BFGS: 37 17:16:21 -135.059653 3.3098 BFGS: 38 17:16:21 -135.528736 2.9469 BFGS: 39 17:16:21 -135.944397 2.5974 BFGS: 40 17:16:21 -136.308620 2.2610 BFGS: 41 17:16:22 -136.624705 1.9540 BFGS: 42 17:16:22 -136.894254 1.6420 BFGS: 43 17:16:22 -137.117898 1.3418 BFGS: 44 17:16:22 -137.297371 1.0530 BFGS: 45 17:16:22 -137.434351 0.7752 BFGS: 46 17:16:22 -137.530463 0.5080 BFGS: 47 17:16:22 -137.587275 0.2512 BFGS: 48 17:16:22 -137.606283 0.0096 BFGS: 49 17:16:22 -137.606312 0.0002 BFGS: 50 17:16:22 -137.606312 0.0000 BFGS: 51 17:16:22 -137.606312 0.0000 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