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 16:28:46 -71.016882 13.4765 BFGS: 1 16:28:46 -73.052396 13.7139 BFGS: 2 16:28:46 -75.121387 13.9321 BFGS: 3 16:28:46 -77.220612 14.1272 BFGS: 4 16:28:46 -79.346161 14.2944 BFGS: 5 16:28:46 -81.494018 14.4398 BFGS: 6 16:28:46 -83.657595 14.5376 BFGS: 7 16:28:46 -85.833630 14.6052 BFGS: 8 16:28:46 -88.013370 14.6038 BFGS: 9 16:28:46 -90.187439 14.5773 BFGS: 10 16:28:46 -92.343525 14.4523 BFGS: 11 16:28:46 -94.478377 14.2696 BFGS: 12 16:28:46 -96.571610 13.9907 BFGS: 13 16:28:46 -98.613373 13.5991 BFGS: 14 16:28:46 -100.583215 13.0843 BFGS: 15 16:28:46 -102.461586 12.4386 BFGS: 16 16:28:46 -104.226632 11.6201 BFGS: 17 16:28:46 -105.851850 10.6279 BFGS: 18 16:28:47 -107.310713 9.4379 BFGS: 19 16:28:47 -108.570789 8.0301 BFGS: 20 16:28:47 -109.598918 6.3886 BFGS: 21 16:28:47 -110.360756 4.4870 BFGS: 22 16:28:47 -110.822454 2.3227 BFGS: 23 16:28:47 -110.963036 0.5894 BFGS: 24 16:28:47 -110.966874 0.4460 BFGS: 25 16:28:47 -110.988827 0.7416 BFGS: 26 16:28:47 -111.014746 1.2484 BFGS: 27 16:28:47 -111.052405 1.6486 BFGS: 28 16:28:47 -111.149333 1.5429 BFGS: 29 16:28:47 -111.240717 2.2077 BFGS: 30 16:28:47 -111.346977 1.9399 BFGS: 31 16:28:47 -111.451758 1.5932 BFGS: 32 16:28:47 -111.570145 1.4848 BFGS: 33 16:28:47 -111.710546 1.5729 BFGS: 34 16:28:47 -111.871228 1.6954 BFGS: 35 16:28:47 -112.048779 1.8501 BFGS: 36 16:28:47 -112.239658 2.0208 BFGS: 37 16:28:47 -112.441465 2.1798 BFGS: 38 16:28:47 -112.652217 2.3457 BFGS: 39 16:28:47 -112.870544 2.4571 BFGS: 40 16:28:47 -113.094291 2.5468 BFGS: 41 16:28:48 -113.321361 2.6117 BFGS: 42 16:28:48 -113.549629 2.6498 BFGS: 43 16:28:48 -113.777308 2.6590 BFGS: 44 16:28:48 -114.002377 2.6444 BFGS: 45 16:28:48 -114.222497 2.6331 BFGS: 46 16:28:48 -114.435261 2.5541 BFGS: 47 16:28:48 -114.638548 2.4523 BFGS: 48 16:28:48 -114.829676 2.3244 BFGS: 49 16:28:48 -115.006089 2.1683 BFGS: 50 16:28:48 -115.165356 1.9825 BFGS: 51 16:28:48 -115.306459 1.7635 BFGS: 52 16:28:48 -115.428669 1.5435 BFGS: 53 16:28:48 -115.526572 1.2679 BFGS: 54 16:28:48 -115.599140 0.9521 BFGS: 55 16:28:48 -115.645405 0.5940 BFGS: 56 16:28:48 -115.665547 0.1974 BFGS: 57 16:28:48 -115.666669 0.0675 BFGS: 58 16:28:48 -115.666740 0.0249 BFGS: 59 16:28:48 -115.666752 0.0001 BFGS: 60 16:28:48 -115.666752 0.0000 BFGS: 61 16:28:48 -115.666752 0.0000 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