element(s): ['Al', 'Li'] AFLOW prototype label: AB_tI8_141_a_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4801', '1.4304368'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5]] spacegroup = 141 cell = [[4.4801, 0, 0], [0, 4.4801, 0], [0, 0, 6.4085]] ========================================= Step Time Energy fmax BFGS: 0 15:51:49 -71.016882 13.476507 BFGS: 1 15:51:49 -73.052396 13.713920 BFGS: 2 15:51:49 -75.121387 13.932139 BFGS: 3 15:51:49 -77.220612 14.127150 BFGS: 4 15:51:49 -79.346161 14.294392 BFGS: 5 15:51:49 -81.494018 14.439764 BFGS: 6 15:51:49 -83.657595 14.537640 BFGS: 7 15:51:49 -85.833630 14.605164 BFGS: 8 15:51:49 -88.013370 14.603796 BFGS: 9 15:51:49 -90.187439 14.577281 BFGS: 10 15:51:50 -92.343525 14.452328 BFGS: 11 15:51:50 -94.478377 14.269589 BFGS: 12 15:51:50 -96.571610 13.990653 BFGS: 13 15:51:50 -98.613373 13.599081 BFGS: 14 15:51:50 -100.583215 13.084261 BFGS: 15 15:51:51 -102.461586 12.438640 BFGS: 16 15:51:51 -104.226632 11.620101 BFGS: 17 15:51:51 -105.851850 10.627897 BFGS: 18 15:51:51 -107.310713 9.437938 BFGS: 19 15:51:51 -108.570789 8.030126 BFGS: 20 15:51:52 -109.598918 6.388572 BFGS: 21 15:51:52 -110.360756 4.486968 BFGS: 22 15:51:52 -110.822454 2.322720 BFGS: 23 15:51:52 -110.963036 0.589449 BFGS: 24 15:51:53 -110.966874 0.445971 BFGS: 25 15:51:53 -110.988827 0.741588 BFGS: 26 15:51:53 -111.014746 1.248414 BFGS: 27 15:51:53 -111.052405 1.648621 BFGS: 28 15:51:53 -111.149333 1.542912 BFGS: 29 15:51:53 -111.240717 2.207715 BFGS: 30 15:51:53 -111.346977 1.939895 BFGS: 31 15:51:53 -111.451758 1.593209 BFGS: 32 15:51:53 -111.570145 1.484767 BFGS: 33 15:51:53 -111.710546 1.572921 BFGS: 34 15:51:53 -111.871228 1.695438 BFGS: 35 15:51:53 -112.048779 1.850079 BFGS: 36 15:51:54 -112.239658 2.020812 BFGS: 37 15:51:54 -112.441465 2.179779 BFGS: 38 15:51:54 -112.652217 2.345657 BFGS: 39 15:51:54 -112.870544 2.457147 BFGS: 40 15:51:54 -113.094291 2.546842 BFGS: 41 15:51:54 -113.321361 2.611740 BFGS: 42 15:51:54 -113.549629 2.649848 BFGS: 43 15:51:54 -113.777308 2.658967 BFGS: 44 15:51:55 -114.002377 2.644397 BFGS: 45 15:51:55 -114.222497 2.633075 BFGS: 46 15:51:55 -114.435261 2.554120 BFGS: 47 15:51:55 -114.638548 2.452295 BFGS: 48 15:51:56 -114.829676 2.324394 BFGS: 49 15:51:56 -115.006089 2.168308 BFGS: 50 15:51:56 -115.165356 1.982460 BFGS: 51 15:51:57 -115.306459 1.763494 BFGS: 52 15:51:57 -115.428669 1.543544 BFGS: 53 15:51:58 -115.526572 1.267932 BFGS: 54 15:51:58 -115.599140 0.952120 BFGS: 55 15:51:58 -115.645405 0.594043 BFGS: 56 15:51:59 -115.665547 0.197394 BFGS: 57 15:51:59 -115.666669 0.067496 BFGS: 58 15:52:00 -115.666740 0.024906 BFGS: 59 15:52:00 -115.666752 0.000060 BFGS: 60 15:52:01 -115.666752 0.000002 BFGS: 61 15:52:01 -115.666752 0.000000 Minimization converged after 61 steps. Maximum force component: 1.147367771300136e-29 eV/Angstrom Maximum stress component: 5.502208271926511e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Li', 'Li', 'Li', 'Li'] basis = [[4.91541019e-32 2.05277049e-32 1.18140181e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.89089094e-32 7.50000000e-01] [6.10659040e-33 1.30561517e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 4.20948339e-32 2.50000000e-01]] cellpar = Cell([[3.4222622211085647, 1.3355124300833106e-36, -2.984118751570879e-38], [-8.375273924663475e-37, 3.4222622211085723, -7.899265995167335e-18], [-1.1034999448481516e-37, -2.5145466263481463e-17, 6.80815331235481]]) forces = [[ 1.34984444e-30 -4.04953331e-30 2.68534299e-30] [ 5.39937775e-30 -1.14736777e-29 2.68534299e-30] [-2.02476666e-30 5.06191664e-30 -1.34267150e-30] [-1.34984444e-30 3.37461109e-30 -1.34267150e-30] [ 6.74922218e-31 6.07429997e-30 8.39169685e-32] [ 6.74922218e-31 1.68730555e-30 -3.89463883e-48] [ 9.44891106e-30 -6.41176107e-30 1.47996275e-47] [ 9.44891106e-30 -1.01238333e-30 2.33678330e-48]] stress = [ 4.78429660e-10 4.78429660e-10 5.50220827e-10 -3.04015100e-26 2.64513507e-34 -1.46834493e-50] energy per atom = -14.458343967204945 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0