element(s): ['Al', 'Sm'] AFLOW prototype label: A4B_tI10_139_de_a Parameter names: ['a', 'c/a', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.288', '2.6274254', '0.61296745'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Sm'] representative atom coordinates = [[0. 0.5 0.25 ] [0. 0. 0.61296745] [0. 0. 0. ]] spacegroup = 139 cell = [[4.288, 0, 0], [0, 4.288, 0], [0, 0, 11.2664]] ========================================= Step Time Energy fmax BFGS: 0 18:14:53 -103.844562 13.6647 BFGS: 1 18:14:53 -106.021331 13.7649 BFGS: 2 18:14:53 -108.143271 13.7802 BFGS: 3 18:14:53 -110.223483 13.7254 BFGS: 4 18:14:53 -112.263549 13.6300 BFGS: 5 18:14:53 -114.261880 13.5258 BFGS: 6 18:14:53 -116.198687 13.3179 BFGS: 7 18:14:53 -118.069762 13.0575 BFGS: 8 18:14:53 -119.865547 12.7433 BFGS: 9 18:14:53 -121.579933 12.3846 BFGS: 10 18:14:53 -123.213181 11.9598 BFGS: 11 18:14:53 -124.748777 11.4851 BFGS: 12 18:14:53 -126.175260 10.9318 BFGS: 13 18:14:53 -127.490066 10.3096 BFGS: 14 18:14:53 -128.685565 9.6148 BFGS: 15 18:14:53 -129.756861 8.8546 BFGS: 16 18:14:53 -130.699723 8.0035 BFGS: 17 18:14:53 -131.510372 7.0701 BFGS: 18 18:14:53 -132.186118 6.0546 BFGS: 19 18:14:53 -132.725474 4.9604 BFGS: 20 18:14:53 -133.128652 3.7958 BFGS: 21 18:14:53 -133.398631 2.5879 BFGS: 22 18:14:53 -133.543862 1.3504 BFGS: 23 18:14:53 -133.585123 0.4206 BFGS: 24 18:14:53 -133.590062 0.4001 BFGS: 25 18:14:53 -133.616111 0.1863 BFGS: 26 18:14:53 -133.622373 0.0120 BFGS: 27 18:14:53 -133.622384 0.0031 BFGS: 28 18:14:53 -133.622384 0.0007 BFGS: 29 18:14:53 -133.622384 0.0000 BFGS: 30 18:14:53 -133.622384 0.0000 BFGS: 31 18:14:53 -133.622384 0.0000 Minimization converged after 31 steps. Maximum force component: 3.638449094779898e-09 eV/Angstrom Maximum stress component: 1.0956815042603885e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Sm', 'Sm'] basis = [[2.73462415e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [1.38291463e-33 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [1.35587396e-34 6.27398446e-33 6.20124977e-01] [1.50533594e-33 0.00000000e+00 3.79875023e-01] [5.00000000e-01 5.00000000e-01 1.20124977e-01] [5.00000000e-01 5.00000000e-01 8.79875023e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[3.9292260680442435, -4.932648731489057e-35, -1.0719781199247226e-31], [-2.8741269536414324e-35, 3.9292260680442443, -7.91017180108219e-17], [-3.89654806005592e-32, -2.1733256731946882e-16, 9.86539310302096]]) forces = [[ 1.93725802e-31 1.21078626e-31 -1.94560573e-29] [-9.68629010e-32 7.71503246e-46 -3.50209032e-29] [-1.45294352e-31 1.21078626e-31 1.94560573e-30] [ 1.45294352e-31 4.84314505e-32 -1.41360417e-29] [-1.93725802e-31 8.01542802e-26 -3.63844909e-09] [-9.68629010e-32 -8.01541833e-26 3.63844909e-09] [-1.93725802e-31 8.01542802e-26 -3.63844909e-09] [-9.68629010e-32 -8.01541833e-26 3.63844909e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 3.21282956e-11 3.21282956e-11 1.09568150e-10 -9.20598771e-26 2.54383556e-33 -2.12121103e-48] energy per atom = -13.362238392693309 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0