element(s): ['Al', 'O'] AFLOW prototype label: A2B_cF12_225_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6889'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'O'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[5.6889, 0, 0], [0, 5.6889, 0], [0, 0, 5.6889]] ========================================= Step Time Energy fmax BFGS: 0 16:09:06 -100.626835 14.807633 BFGS: 1 16:09:07 -102.871724 15.124899 BFGS: 2 16:09:08 -105.164503 15.446121 BFGS: 3 16:09:09 -107.505745 15.771035 BFGS: 4 16:09:09 -109.895983 16.099339 BFGS: 5 16:09:10 -112.335699 16.430690 BFGS: 6 16:09:11 -114.825323 16.764698 BFGS: 7 16:09:12 -117.365220 17.100920 BFGS: 8 16:09:12 -119.955685 17.438862 BFGS: 9 16:09:13 -122.596936 17.777964 BFGS: 10 16:09:14 -125.289762 18.161731 BFGS: 11 16:09:14 -128.039592 18.502579 BFGS: 12 16:09:15 -130.840492 18.842542 BFGS: 13 16:09:15 -133.692267 19.180758 BFGS: 14 16:09:16 -136.594585 19.516272 BFGS: 15 16:09:17 -139.546961 19.848023 BFGS: 16 16:09:17 -142.548745 20.174839 BFGS: 17 16:09:18 -145.599101 20.495423 BFGS: 18 16:09:19 -148.696989 20.808341 BFGS: 19 16:09:19 -151.841142 21.112014 BFGS: 20 16:09:20 -155.030044 21.404699 BFGS: 21 16:09:21 -158.264635 21.731196 BFGS: 22 16:09:21 -161.544486 21.997478 BFGS: 23 16:09:22 -164.863014 22.246476 BFGS: 24 16:09:23 -168.222847 22.562732 BFGS: 25 16:09:24 -171.623263 22.772140 BFGS: 26 16:09:25 -175.053210 22.955948 BFGS: 27 16:09:25 -178.508599 23.110787 BFGS: 28 16:09:26 -181.984813 23.232961 BFGS: 29 16:09:27 -185.476652 23.318415 BFGS: 30 16:09:28 -188.978405 23.378796 BFGS: 31 16:09:28 -192.485741 23.377596 BFGS: 32 16:09:29 -195.989117 23.325046 BFGS: 33 16:09:30 -199.480396 23.215297 BFGS: 34 16:09:31 -202.950527 23.041948 BFGS: 35 16:09:32 -206.389451 22.797986 BFGS: 36 16:09:33 -209.786009 22.475734 BFGS: 37 16:09:33 -213.127838 22.066783 BFGS: 38 16:09:34 -216.401251 21.561931 BFGS: 39 16:09:35 -219.597308 21.002693 BFGS: 40 16:09:36 -222.694797 20.276689 BFGS: 41 16:09:37 -225.673867 19.421678 BFGS: 42 16:09:38 -228.515010 18.436741 BFGS: 43 16:09:39 -231.196064 17.283261 BFGS: 44 16:09:39 -233.691366 15.957270 BFGS: 45 16:09:40 -235.973756 14.441425 BFGS: 46 16:09:41 -238.020756 12.822615 BFGS: 47 16:09:42 -239.800871 10.872180 BFGS: 48 16:09:43 -241.269800 8.669489 BFGS: 49 16:09:44 -242.387862 6.189594 BFGS: 50 16:09:45 -243.113245 3.552347 BFGS: 51 16:09:46 -243.416970 0.438972 BFGS: 52 16:09:47 -243.421321 0.028733 BFGS: 53 16:09:48 -243.421340 0.000212 BFGS: 54 16:09:49 -243.421340 0.000000 BFGS: 55 16:09:50 -243.421340 0.000000 Minimization converged after 55 steps. Maximum force component: 9.505965543504462e-29 eV/Angstrom Maximum stress component: 3.838648263883605e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.11344711e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.44156477e-34]] cellpar = Cell([[4.476870437265251, 3.522865696053556e-32, -7.501770058551417e-33], [1.2355016956240164e-32, 4.476870437265251, -1.6780818427504398e-17], [6.135210658414028e-33, -1.6780818427504413e-17, 4.47687043726525]]) forces = [[ 3.82593040e-30 -3.94549073e-29 9.12337250e-29] [-6.18034911e-30 -2.02332858e-31 6.41579099e-29] [ 1.91296520e-29 -3.35504666e-29 -9.50596554e-29] [-4.41453508e-30 -3.82593040e-30 -5.06200023e-29] [ 5.00313976e-30 -2.20726754e-30 -6.35693052e-29] [-1.20663959e-29 3.67877924e-29 -8.24046549e-29] [-1.91296520e-29 2.54939401e-29 9.44710508e-29] [ 3.82593040e-30 -1.37034527e-29 8.59362829e-29] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.83864826e-14 -3.83864826e-14 -3.83864826e-14 -3.92978751e-31 3.27997200e-33 4.23967467e-50] energy per atom = -20.285111663869063 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0