element(s): ['Al', 'Cu'] AFLOW prototype label: A2B_tI12_140_h_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.054', '0.80492237', '0.15849647'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Cu'] representative atom coordinates = [[0.15849647 0.65849647 0. ] [0. 0. 0.25 ]] spacegroup = 140 cell = [[6.054, 0, 0], [0, 6.054, 0], [0, 0, 4.873]] ========================================= Step Time Energy fmax BFGS: 0 13:47:16 -160.481254 15.124730 BFGS: 1 13:47:16 -162.176699 14.975391 BFGS: 2 13:47:16 -163.857873 14.830799 BFGS: 3 13:47:16 -165.533643 14.680922 BFGS: 4 13:47:16 -167.205656 14.519196 BFGS: 5 13:47:16 -168.870482 14.337304 BFGS: 6 13:47:16 -170.515807 14.110517 BFGS: 7 13:47:16 -172.125783 13.834007 BFGS: 8 13:47:16 -173.680089 13.494947 BFGS: 9 13:47:16 -175.159279 13.089560 BFGS: 10 13:47:16 -176.549651 12.603897 BFGS: 11 13:47:16 -177.846142 12.046483 BFGS: 12 13:47:16 -179.051011 11.439587 BFGS: 13 13:47:16 -180.171206 10.772330 BFGS: 14 13:47:16 -181.209894 10.042018 BFGS: 15 13:47:16 -182.167511 9.261900 BFGS: 16 13:47:16 -183.040907 8.413876 BFGS: 17 13:47:16 -183.825903 7.505464 BFGS: 18 13:47:16 -184.517009 6.533024 BFGS: 19 13:47:16 -185.109859 5.524324 BFGS: 20 13:47:16 -185.597742 4.415544 BFGS: 21 13:47:16 -185.973052 3.236286 BFGS: 22 13:47:16 -186.230140 1.988634 BFGS: 23 13:47:16 -186.365390 0.697888 BFGS: 24 13:47:16 -186.389193 0.521501 BFGS: 25 13:47:16 -186.391521 0.445141 BFGS: 26 13:47:16 -186.397909 0.013543 BFGS: 27 13:47:16 -186.397917 0.000775 BFGS: 28 13:47:16 -186.397917 0.000142 BFGS: 29 13:47:17 -186.397917 0.000009 BFGS: 30 13:47:17 -186.397917 0.000001 BFGS: 31 13:47:17 -186.397917 0.000000 BFGS: 32 13:47:17 -186.397917 0.000000 Minimization converged after 32 steps. Maximum force component: 3.730544449905459e-10 eV/Angstrom Maximum stress component: 3.28792717734465e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[1.49204032e-01 6.49204032e-01 0.00000000e+00] [8.50795968e-01 3.50795968e-01 0.00000000e+00] [3.50795968e-01 1.49204032e-01 1.50596459e-33] [6.49204032e-01 8.50795968e-01 0.00000000e+00] [8.50795968e-01 6.49204032e-01 5.00000000e-01] [1.49204032e-01 3.50795968e-01 5.00000000e-01] [6.49204032e-01 1.49204032e-01 5.00000000e-01] [3.50795968e-01 8.50795968e-01 5.00000000e-01] [7.33546762e-17 1.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [7.33546762e-17 1.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[5.455018155393837, -7.275133913928886e-37, 7.607082997483018e-33], [4.765398128693693e-37, 5.455018155393827, 6.031755814157398e-18], [1.6434129167979645e-33, 5.967232841406422e-18, 4.85969846493939]]) forces = [[ 3.73054445e-10 3.73054445e-10 4.12496027e-28] [-3.73054445e-10 -3.73054445e-10 -4.12496027e-28] [-3.73054445e-10 3.73054445e-10 4.12496027e-28] [ 3.73054445e-10 -3.73054445e-10 -4.12496027e-28] [-3.73054445e-10 3.73054445e-10 4.12496027e-28] [ 3.73054445e-10 -3.73054445e-10 -4.12496027e-28] [ 3.73054445e-10 3.73054445e-10 4.12496027e-28] [-3.73054445e-10 -3.73054445e-10 -4.12496027e-28] [ 2.68953160e-31 9.41463340e-48 7.66725226e-30] [-5.18569680e-63 -1.88292668e-47 -1.53345045e-29] [ 1.61371896e-30 4.70731670e-48 3.83362613e-30] [ 1.07581264e-30 6.72382900e-32 -1.43760980e-29]] stress = [-4.70759747e-12 -4.70759747e-12 3.28792718e-11 7.58897631e-27 3.71967438e-33 9.61137913e-49] energy per atom = -15.533159729084971 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0