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 17:07:08 -100.626835 14.807633 BFGS: 1 17:07:09 -102.871724 15.124899 BFGS: 2 17:07:09 -105.164503 15.446121 BFGS: 3 17:07:10 -107.505745 15.771035 BFGS: 4 17:07:10 -109.895983 16.099339 BFGS: 5 17:07:10 -112.335699 16.430690 BFGS: 6 17:07:11 -114.825323 16.764698 BFGS: 7 17:07:11 -117.365220 17.100920 BFGS: 8 17:07:11 -119.955685 17.438862 BFGS: 9 17:07:11 -122.596936 17.777964 BFGS: 10 17:07:12 -125.289762 18.161731 BFGS: 11 17:07:12 -128.039592 18.502579 BFGS: 12 17:07:12 -130.840492 18.842542 BFGS: 13 17:07:12 -133.692267 19.180758 BFGS: 14 17:07:13 -136.594585 19.516272 BFGS: 15 17:07:13 -139.546961 19.848023 BFGS: 16 17:07:13 -142.548745 20.174839 BFGS: 17 17:07:14 -145.599101 20.495423 BFGS: 18 17:07:14 -148.696989 20.808341 BFGS: 19 17:07:15 -151.841142 21.112014 BFGS: 20 17:07:15 -155.030044 21.404699 BFGS: 21 17:07:16 -158.264635 21.731196 BFGS: 22 17:07:16 -161.544486 21.997478 BFGS: 23 17:07:17 -164.863014 22.246476 BFGS: 24 17:07:17 -168.222847 22.562732 BFGS: 25 17:07:18 -171.623263 22.772140 BFGS: 26 17:07:18 -175.053210 22.955948 BFGS: 27 17:07:19 -178.508599 23.110787 BFGS: 28 17:07:19 -181.984813 23.232961 BFGS: 29 17:07:20 -185.476652 23.318415 BFGS: 30 17:07:20 -188.978405 23.378796 BFGS: 31 17:07:21 -192.485741 23.377596 BFGS: 32 17:07:22 -195.989117 23.325046 BFGS: 33 17:07:22 -199.480396 23.215297 BFGS: 34 17:07:23 -202.950527 23.041948 BFGS: 35 17:07:24 -206.389451 22.797986 BFGS: 36 17:07:24 -209.786009 22.475734 BFGS: 37 17:07:25 -213.127838 22.066783 BFGS: 38 17:07:25 -216.401251 21.561931 BFGS: 39 17:07:26 -219.597308 21.002693 BFGS: 40 17:07:26 -222.694797 20.276689 BFGS: 41 17:07:27 -225.673867 19.421678 BFGS: 42 17:07:27 -228.515010 18.436741 BFGS: 43 17:07:28 -231.196064 17.283261 BFGS: 44 17:07:28 -233.691366 15.957270 BFGS: 45 17:07:29 -235.973756 14.441425 BFGS: 46 17:07:29 -238.020756 12.822615 BFGS: 47 17:07:30 -239.800871 10.872180 BFGS: 48 17:07:30 -241.269800 8.669489 BFGS: 49 17:07:31 -242.387862 6.189594 BFGS: 50 17:07:31 -243.113245 3.552347 BFGS: 51 17:07:32 -243.416970 0.438972 BFGS: 52 17:07:32 -243.421321 0.028733 BFGS: 53 17:07:33 -243.421340 0.000212 BFGS: 54 17:07:33 -243.421340 0.000000 BFGS: 55 17:07:34 -243.421340 0.000000 Minimization converged after 55 steps. Maximum force component: 2.2484698684945537e-28 eV/Angstrom Maximum stress component: 5.1372319936308625e-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] [0.00000000e+00 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([[4.47687043726525, 3.123467421713339e-32, 2.070235214826805e-34], [3.5107137923703497e-32, 4.47687043726525, -1.2068823166525432e-17], [1.0855719528294248e-33, -1.206882316652543e-17, 4.47687043726525]]) forces = [[ 1.05948842e-29 -9.53539578e-29 1.22724075e-28] [ 2.20726754e-29 6.91610496e-29 1.89530706e-28] [ 2.00125590e-29 -5.88604678e-29 -1.68340938e-28] [-6.47465145e-30 3.97308157e-29 -2.24846987e-28] [-5.88604678e-31 -6.53351192e-29 -1.69518147e-28] [ 2.03068614e-29 5.70946537e-29 -1.48328379e-28] [ 1.29493029e-29 5.50345374e-29 1.58334658e-28] [-2.94302339e-30 -9.06451204e-29 2.10720475e-28] [ 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 = [-5.13723199e-14 -5.13723199e-14 -5.13723199e-14 4.01865078e-31 1.63998600e-33 -1.96303001e-50] energy per atom = -20.28511166386904 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0