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 09:46:03 -9.175156 0.611446 BFGS: 1 09:46:03 -9.181531 0.605556 BFGS: 2 09:46:03 -9.217109 0.592890 BFGS: 3 09:46:03 -9.251757 0.554913 BFGS: 4 09:46:03 -9.283143 0.509028 BFGS: 5 09:46:03 -9.311342 0.465721 BFGS: 6 09:46:03 -9.336579 0.424881 BFGS: 7 09:46:03 -9.359069 0.386396 BFGS: 8 09:46:03 -9.379017 0.350151 BFGS: 9 09:46:03 -9.396614 0.316035 BFGS: 10 09:46:03 -9.412043 0.283937 BFGS: 11 09:46:03 -9.425476 0.253745 BFGS: 12 09:46:03 -9.437076 0.225355 BFGS: 13 09:46:03 -9.446998 0.198661 BFGS: 14 09:46:03 -9.455393 0.173561 BFGS: 15 09:46:03 -9.462403 0.149959 BFGS: 16 09:46:03 -9.468173 0.127760 BFGS: 17 09:46:03 -9.472846 0.113205 BFGS: 18 09:46:03 -9.476577 0.117491 BFGS: 19 09:46:03 -9.479540 0.120507 BFGS: 20 09:46:03 -9.481949 0.122134 BFGS: 21 09:46:03 -9.484087 0.122139 BFGS: 22 09:46:03 -9.486322 0.120130 BFGS: 23 09:46:03 -9.489077 0.115546 BFGS: 24 09:46:03 -9.492770 0.107574 BFGS: 25 09:46:03 -9.497858 0.118670 BFGS: 26 09:46:03 -9.505038 0.129974 BFGS: 27 09:46:03 -9.515519 0.140277 BFGS: 28 09:46:03 -9.521394 0.134116 BFGS: 29 09:46:03 -9.524325 0.125515 BFGS: 30 09:46:03 -9.526037 0.116156 BFGS: 31 09:46:03 -9.526817 0.110139 BFGS: 32 09:46:03 -9.528353 0.099940 BFGS: 33 09:46:04 -9.531624 0.079641 BFGS: 34 09:46:04 -9.536757 0.073381 BFGS: 35 09:46:04 -9.543095 0.069376 BFGS: 36 09:46:04 -9.548257 0.054020 BFGS: 37 09:46:04 -9.551641 0.034839 BFGS: 38 09:46:04 -9.554037 0.094037 BFGS: 39 09:46:04 -9.557046 0.185527 BFGS: 40 09:46:04 -9.579192 0.214402 BFGS: 41 09:46:04 -9.587332 0.105120 BFGS: 42 09:46:04 -9.589602 0.106409 BFGS: 43 09:46:04 -9.595171 0.107899 BFGS: 44 09:46:04 -9.598870 0.104236 BFGS: 45 09:46:04 -9.601776 0.092689 BFGS: 46 09:46:04 -9.604227 0.079476 BFGS: 47 09:46:04 -9.606271 0.069049 BFGS: 48 09:46:04 -9.607376 0.069619 BFGS: 49 09:46:04 -9.608672 0.070726 BFGS: 50 09:46:04 -9.610864 0.076392 BFGS: 51 09:46:04 -9.615573 0.083077 BFGS: 52 09:46:04 -9.623927 0.081570 BFGS: 53 09:46:04 -9.631340 0.075810 BFGS: 54 09:46:04 -9.638283 0.052267 BFGS: 55 09:46:04 -9.640200 0.026639 BFGS: 56 09:46:04 -9.640502 0.021176 BFGS: 57 09:46:04 -9.640903 0.014703 BFGS: 58 09:46:04 -9.641474 0.012352 BFGS: 59 09:46:04 -9.642045 0.022502 BFGS: 60 09:46:04 -9.642498 0.016651 BFGS: 61 09:46:04 -9.641395 0.044176 BFGS: 62 09:46:04 -9.642950 0.020975 BFGS: 63 09:46:05 -9.642987 0.020223 BFGS: 64 09:46:05 -9.643633 0.008560 BFGS: 65 09:46:05 -9.643689 0.005387 BFGS: 66 09:46:06 -9.643721 0.002191 BFGS: 67 09:46:06 -9.643721 0.001988 BFGS: 68 09:46:06 -9.643722 0.001863 BFGS: 69 09:46:06 -9.643722 0.001808 BFGS: 70 09:46:06 -9.643723 0.001689 BFGS: 71 09:46:07 -9.643724 0.001262 BFGS: 72 09:46:07 -9.643726 0.000557 BFGS: 73 09:46:07 -9.643726 0.000214 BFGS: 74 09:46:07 -9.643726 0.000063 BFGS: 75 09:46:08 -9.643726 0.000006 BFGS: 76 09:46:08 -9.643726 0.000000 BFGS: 77 09:46:08 -9.643726 0.000000 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