element(s): ['Li'] AFLOW prototype label: A_oP6_51_ak Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8644', '1.0712434', '0.49788555', '0.30413694', '0.51007836'] model name: Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.30413694 0.51007836]] spacegroup = 51 cell = [[5.8644, 0, 0], [0, 6.2822, 0], [0, 0, 2.9198]] ========================================= Step Time Energy fmax BFGS: 0 17:04:08 -9.175156 0.6114 BFGS: 1 17:04:08 -9.181531 0.6056 BFGS: 2 17:04:08 -9.217109 0.5929 BFGS: 3 17:04:08 -9.251757 0.5549 BFGS: 4 17:04:08 -9.283143 0.5090 BFGS: 5 17:04:08 -9.311342 0.4657 BFGS: 6 17:04:08 -9.336579 0.4249 BFGS: 7 17:04:08 -9.359069 0.3864 BFGS: 8 17:04:08 -9.379017 0.3502 BFGS: 9 17:04:08 -9.396614 0.3160 BFGS: 10 17:04:08 -9.412043 0.2839 BFGS: 11 17:04:08 -9.425476 0.2537 BFGS: 12 17:04:08 -9.437076 0.2254 BFGS: 13 17:04:08 -9.446998 0.1987 BFGS: 14 17:04:08 -9.455393 0.1736 BFGS: 15 17:04:08 -9.462403 0.1500 BFGS: 16 17:04:08 -9.468173 0.1278 BFGS: 17 17:04:08 -9.472846 0.1132 BFGS: 18 17:04:08 -9.476577 0.1175 BFGS: 19 17:04:08 -9.479540 0.1205 BFGS: 20 17:04:08 -9.481949 0.1221 BFGS: 21 17:04:08 -9.484087 0.1221 BFGS: 22 17:04:08 -9.486322 0.1201 BFGS: 23 17:04:08 -9.489077 0.1155 BFGS: 24 17:04:08 -9.492770 0.1076 BFGS: 25 17:04:08 -9.497858 0.1187 BFGS: 26 17:04:08 -9.505038 0.1300 BFGS: 27 17:04:08 -9.515519 0.1403 BFGS: 28 17:04:08 -9.521394 0.1341 BFGS: 29 17:04:08 -9.524325 0.1255 BFGS: 30 17:04:08 -9.526037 0.1162 BFGS: 31 17:04:08 -9.526817 0.1101 BFGS: 32 17:04:08 -9.528353 0.0999 BFGS: 33 17:04:08 -9.531624 0.0796 BFGS: 34 17:04:08 -9.536757 0.0734 BFGS: 35 17:04:08 -9.543095 0.0694 BFGS: 36 17:04:08 -9.548257 0.0540 BFGS: 37 17:04:08 -9.551641 0.0348 BFGS: 38 17:04:08 -9.554037 0.0940 BFGS: 39 17:04:08 -9.557046 0.1855 BFGS: 40 17:04:08 -9.579192 0.2144 BFGS: 41 17:04:08 -9.587332 0.1051 BFGS: 42 17:04:08 -9.589602 0.1064 BFGS: 43 17:04:08 -9.595171 0.1079 BFGS: 44 17:04:08 -9.598870 0.1042 BFGS: 45 17:04:08 -9.601776 0.0927 BFGS: 46 17:04:08 -9.604227 0.0795 BFGS: 47 17:04:08 -9.606271 0.0690 BFGS: 48 17:04:09 -9.607376 0.0696 BFGS: 49 17:04:09 -9.608672 0.0707 BFGS: 50 17:04:09 -9.610864 0.0764 BFGS: 51 17:04:09 -9.615573 0.0831 BFGS: 52 17:04:09 -9.623927 0.0816 BFGS: 53 17:04:09 -9.631340 0.0758 BFGS: 54 17:04:09 -9.638283 0.0523 BFGS: 55 17:04:09 -9.640200 0.0266 BFGS: 56 17:04:09 -9.640502 0.0212 BFGS: 57 17:04:09 -9.640903 0.0147 BFGS: 58 17:04:09 -9.641474 0.0124 BFGS: 59 17:04:09 -9.642045 0.0225 BFGS: 60 17:04:09 -9.642498 0.0167 BFGS: 61 17:04:09 -9.641395 0.0442 BFGS: 62 17:04:09 -9.642950 0.0210 BFGS: 63 17:04:09 -9.642987 0.0202 BFGS: 64 17:04:09 -9.643633 0.0086 BFGS: 65 17:04:09 -9.643689 0.0054 BFGS: 66 17:04:09 -9.643721 0.0022 BFGS: 67 17:04:09 -9.643721 0.0020 BFGS: 68 17:04:09 -9.643722 0.0019 BFGS: 69 17:04:09 -9.643722 0.0018 BFGS: 70 17:04:09 -9.643723 0.0017 BFGS: 71 17:04:09 -9.643724 0.0013 BFGS: 72 17:04:09 -9.643726 0.0006 BFGS: 73 17:04:09 -9.643726 0.0002 BFGS: 74 17:04:09 -9.643726 0.0001 BFGS: 75 17:04:09 -9.643726 0.0000 BFGS: 76 17:04:09 -9.643726 0.0000 BFGS: 77 17:04:09 -9.643726 0.0000 Minimization converged after 77 steps. Maximum force component: 3.1443628733737734e-09 eV/Angstrom Maximum stress component: 3.4332266897424435e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[0. 0. 0. ] [0.5 0. 0. ] [0.25 0.31702619 0.68811237] [0.25 0.68297381 0.68811237] [0.75 0.31702619 0.31188763] [0.75 0.68297381 0.31188763]] cellpar = Cell([[5.603520579866758, 3.832319803627173e-35, 0.0], [6.578805233980274e-35, 7.725102914096901, 0.0], [0.0, 0.0, 2.888063149523486]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.45343619e-32 3.14436287e-09 -2.90697304e-09] [-2.67778322e-44 -3.14436287e-09 -2.90697304e-09] [ 2.67778322e-44 3.14436287e-09 2.90697304e-09] [-2.67778322e-44 -3.14436287e-09 2.90697304e-09]] stress = [2.45843487e-10 2.33159051e-10 3.43322669e-10 0.00000000e+00 0.00000000e+00 1.68018661e-45] energy per atom = -1.6072877192256874 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0