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 12:07:24 -71.016882 13.476507 BFGS: 1 12:07:24 -73.052396 13.713920 BFGS: 2 12:07:24 -75.121387 13.932139 BFGS: 3 12:07:24 -77.220612 14.127150 BFGS: 4 12:07:24 -79.346161 14.294392 BFGS: 5 12:07:24 -81.494018 14.439764 BFGS: 6 12:07:24 -83.657595 14.537640 BFGS: 7 12:07:24 -85.833630 14.605164 BFGS: 8 12:07:24 -88.013370 14.603796 BFGS: 9 12:07:24 -90.187439 14.577281 BFGS: 10 12:07:24 -92.343525 14.452328 BFGS: 11 12:07:24 -94.478377 14.269589 BFGS: 12 12:07:24 -96.571610 13.990653 BFGS: 13 12:07:24 -98.613373 13.599081 BFGS: 14 12:07:24 -100.583215 13.084261 BFGS: 15 12:07:24 -102.461586 12.438640 BFGS: 16 12:07:24 -104.226632 11.620101 BFGS: 17 12:07:24 -105.851850 10.627897 BFGS: 18 12:07:24 -107.310713 9.437938 BFGS: 19 12:07:24 -108.570789 8.030126 BFGS: 20 12:07:24 -109.598918 6.388572 BFGS: 21 12:07:24 -110.360756 4.486968 BFGS: 22 12:07:24 -110.822454 2.322720 BFGS: 23 12:07:24 -110.963036 0.589449 BFGS: 24 12:07:25 -110.966874 0.445971 BFGS: 25 12:07:25 -110.988827 0.741588 BFGS: 26 12:07:25 -111.014746 1.248414 BFGS: 27 12:07:25 -111.052405 1.648621 BFGS: 28 12:07:25 -111.149333 1.542912 BFGS: 29 12:07:25 -111.240717 2.207715 BFGS: 30 12:07:25 -111.346977 1.939895 BFGS: 31 12:07:25 -111.451758 1.593209 BFGS: 32 12:07:25 -111.570145 1.484767 BFGS: 33 12:07:25 -111.710546 1.572921 BFGS: 34 12:07:25 -111.871228 1.695438 BFGS: 35 12:07:25 -112.048779 1.850079 BFGS: 36 12:07:25 -112.239658 2.020812 BFGS: 37 12:07:26 -112.441465 2.179779 BFGS: 38 12:07:26 -112.652217 2.345657 BFGS: 39 12:07:26 -112.870544 2.457147 BFGS: 40 12:07:26 -113.094291 2.546842 BFGS: 41 12:07:26 -113.321361 2.611740 BFGS: 42 12:07:26 -113.549629 2.649848 BFGS: 43 12:07:27 -113.777308 2.658967 BFGS: 44 12:07:27 -114.002377 2.644397 BFGS: 45 12:07:27 -114.222497 2.633075 BFGS: 46 12:07:27 -114.435261 2.554120 BFGS: 47 12:07:27 -114.638548 2.452295 BFGS: 48 12:07:27 -114.829676 2.324394 BFGS: 49 12:07:28 -115.006089 2.168308 BFGS: 50 12:07:28 -115.165356 1.982460 BFGS: 51 12:07:28 -115.306459 1.763494 BFGS: 52 12:07:28 -115.428669 1.543544 BFGS: 53 12:07:28 -115.526572 1.267932 BFGS: 54 12:07:29 -115.599140 0.952120 BFGS: 55 12:07:29 -115.645405 0.594043 BFGS: 56 12:07:29 -115.665547 0.197394 BFGS: 57 12:07:29 -115.666669 0.067496 BFGS: 58 12:07:29 -115.666740 0.024906 BFGS: 59 12:07:29 -115.666752 0.000060 BFGS: 60 12:07:29 -115.666752 0.000002 BFGS: 61 12:07:30 -115.666752 0.000000 Minimization converged after 61 steps. Maximum force component: 1.1473677713001359e-29 eV/Angstrom Maximum stress component: 5.502235945164641e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [1.18754969e-32 1.66578487e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.15700561e-32] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.59825305e-32 2.50000000e-01]] cellpar = Cell([[3.422262221108565, -7.226023639430875e-37, 2.8911357623910623e-39], [9.254844435043601e-37, 3.422262221108572, 7.549946519506336e-18], [1.0691156819960704e-38, 6.1121979736198095e-18, 6.808153312354812]]) forces = [[-2.09054184e-66 -7.76160551e-30 5.37068598e-30] [ 2.46862718e-66 9.11144995e-30 2.93709390e-30] [ 5.39937775e-30 3.37461109e-31 1.34267150e-30] [ 5.39937775e-30 1.14736777e-29 2.68534299e-30] [ 2.69968887e-30 2.02476666e-30 5.87418780e-31] [ 1.34984444e-30 7.76160551e-30 1.71230907e-47] [-2.69968887e-30 7.76160551e-30 1.71230907e-47] [ 2.69968887e-30 4.04953331e-30 8.93378647e-48]] stress = [4.78430613e-10 4.78430613e-10 5.50223595e-10 8.43443822e-27 2.66823035e-48 7.33945636e-63] energy per atom = -14.458343967204952 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0