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 17:06:51 -160.481254 15.124730 BFGS: 1 17:06:51 -162.176699 14.975391 BFGS: 2 17:06:51 -163.857873 14.830799 BFGS: 3 17:06:51 -165.533643 14.680922 BFGS: 4 17:06:51 -167.205656 14.519196 BFGS: 5 17:06:51 -168.870482 14.337304 BFGS: 6 17:06:51 -170.515807 14.110517 BFGS: 7 17:06:51 -172.125783 13.834007 BFGS: 8 17:06:51 -173.680089 13.494947 BFGS: 9 17:06:51 -175.159279 13.089560 BFGS: 10 17:06:51 -176.549651 12.603897 BFGS: 11 17:06:51 -177.846142 12.046483 BFGS: 12 17:06:51 -179.051011 11.439587 BFGS: 13 17:06:51 -180.171206 10.772330 BFGS: 14 17:06:51 -181.209894 10.042018 BFGS: 15 17:06:51 -182.167511 9.261900 BFGS: 16 17:06:51 -183.040907 8.413876 BFGS: 17 17:06:51 -183.825903 7.505464 BFGS: 18 17:06:51 -184.517009 6.533024 BFGS: 19 17:06:51 -185.109859 5.524324 BFGS: 20 17:06:52 -185.597742 4.415544 BFGS: 21 17:06:52 -185.973052 3.236286 BFGS: 22 17:06:52 -186.230140 1.988634 BFGS: 23 17:06:52 -186.365390 0.697888 BFGS: 24 17:06:52 -186.389193 0.521501 BFGS: 25 17:06:52 -186.391521 0.445141 BFGS: 26 17:06:52 -186.397909 0.013543 BFGS: 27 17:06:52 -186.397917 0.000775 BFGS: 28 17:06:52 -186.397917 0.000142 BFGS: 29 17:06:52 -186.397917 0.000009 BFGS: 30 17:06:52 -186.397917 0.000001 BFGS: 31 17:06:53 -186.397917 0.000000 BFGS: 32 17:06:53 -186.397917 0.000000 Minimization converged after 32 steps. Maximum force component: 3.731175784706137e-10 eV/Angstrom Maximum stress component: 3.287437520656172e-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 2.53636141e-33] [8.50795968e-01 3.50795968e-01 0.00000000e+00] [3.50795968e-01 1.49204032e-01 7.92612940e-34] [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([[5.455018155393834, 8.888538680157971e-36, 1.5173409024693494e-34], [1.0276484864863938e-35, 5.4550181553938275, -2.6536539800083307e-17], [1.8038023080837185e-32, -2.234001984698362e-17, 4.859698464939389]]) forces = [[ 3.73117578e-10 3.73117578e-10 -1.81513167e-27] [-3.73117578e-10 -3.73117578e-10 1.81501187e-27] [-3.73117578e-10 3.73117578e-10 -1.81495197e-27] [ 3.73117578e-10 -3.73117578e-10 1.81507177e-27] [-3.73117578e-10 3.73117578e-10 -1.81504182e-27] [ 3.73117578e-10 -3.73117578e-10 1.81514758e-27] [ 3.73117578e-10 3.73117578e-10 -1.81507177e-27] [-3.73117578e-10 -3.73117578e-10 1.81494074e-27] [ 1.07581264e-30 -2.15162528e-30 -2.39601633e-30] [ 1.34476580e-30 -2.15162528e-30 -3.83362613e-30] [-1.07581264e-30 2.15162528e-30 -5.27123593e-30] [-1.34476580e-30 2.15162528e-30 -7.66725226e-30]] stress = [-4.71513964e-12 -4.71513964e-12 3.28743752e-11 -2.38420848e-27 -3.71967438e-33 3.30184584e-49] energy per atom = -15.53315972908495 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0