element(s): ['C', 'Ti'] AFLOW prototype label: AB2_cF48_227_c_e Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7654', '0.75532897'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Ti'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.88032897 0.88032897 0.88032897]] spacegroup = 227 cell = [[8.7654, 0, 0], [0, 8.7654, 0], [0, 0, 8.7654]] ========================================= Step Time Energy fmax BFGS: 0 17:19:36 -485.589755 45.6341 BFGS: 1 17:19:36 -548.408490 30.5454 BFGS: 2 17:19:36 -588.998039 17.5260 BFGS: 3 17:19:36 -602.321824 11.2157 BFGS: 4 17:19:36 -607.581907 9.4186 BFGS: 5 17:19:36 -610.489887 8.5132 BFGS: 6 17:19:36 -612.484083 7.7978 BFGS: 7 17:19:36 -614.028076 7.1823 BFGS: 8 17:19:36 -615.307321 6.6279 BFGS: 9 17:19:36 -616.408811 6.1148 BFGS: 10 17:19:36 -617.381418 5.6566 BFGS: 11 17:19:36 -618.248338 5.1981 BFGS: 12 17:19:36 -619.027063 4.7633 BFGS: 13 17:19:36 -619.727630 4.3403 BFGS: 14 17:19:36 -620.357047 3.9314 BFGS: 15 17:19:36 -620.921794 3.5444 BFGS: 16 17:19:37 -621.424669 3.1598 BFGS: 17 17:19:37 -621.868624 2.7860 BFGS: 18 17:19:37 -622.257460 2.4312 BFGS: 19 17:19:37 -622.592122 2.0770 BFGS: 20 17:19:37 -622.874415 1.7318 BFGS: 21 17:19:37 -623.107186 1.4045 BFGS: 22 17:19:37 -623.290978 1.0768 BFGS: 23 17:19:37 -623.427086 0.7576 BFGS: 24 17:19:37 -623.518143 0.4559 BFGS: 25 17:19:37 -623.564491 0.1543 BFGS: 26 17:19:37 -623.571564 0.0774 BFGS: 27 17:19:37 -623.571770 0.0634 BFGS: 28 17:19:37 -623.572149 0.0053 BFGS: 29 17:19:37 -623.572156 0.0010 BFGS: 30 17:19:37 -623.572156 0.0000 BFGS: 31 17:19:37 -623.572156 0.0000 BFGS: 32 17:19:38 -623.572156 0.0000 Minimization converged after 32 steps. Maximum force component: 4.992917187130684e-09 eV/Angstrom Maximum stress component: 4.952143095531813e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.125 0.125 0.125 ] [0.875 0.375 0.625 ] [0.375 0.625 0.875 ] [0.625 0.875 0.375 ] [0.375 0.875 0.625 ] [0.875 0.625 0.375 ] [0.625 0.375 0.875 ] [0.125 0.625 0.625 ] [0.875 0.875 0.125 ] [0.375 0.125 0.375 ] [0.375 0.375 0.125 ] [0.875 0.125 0.875 ] [0.625 0.125 0.625 ] [0.125 0.875 0.875 ] [0.125 0.375 0.375 ] [0.625 0.625 0.125 ] [0.87017265 0.87017265 0.87017265] [0.12982735 0.62982735 0.37017265] [0.62982735 0.37017265 0.12982735] [0.37017265 0.12982735 0.62982735] [0.62017265 0.12017265 0.87982735] [0.37982735 0.37982735 0.37982735] [0.12017265 0.87982735 0.62017265] [0.87982735 0.62017265 0.12017265] [0.12017265 0.62017265 0.87982735] [0.62017265 0.87982735 0.12017265] [0.87982735 0.12017265 0.62017265] [0.62982735 0.12982735 0.37017265] [0.12982735 0.37017265 0.62982735] [0.37017265 0.62982735 0.12982735] [0.87017265 0.37017265 0.37017265] [0.12982735 0.12982735 0.87017265] [0.62982735 0.87017265 0.62982735] [0.62017265 0.62017265 0.37982735] [0.37982735 0.87982735 0.87982735] [0.12017265 0.37982735 0.12017265] [0.12017265 0.12017265 0.37982735] [0.62017265 0.37982735 0.62017265] [0.62982735 0.62982735 0.87017265] [0.12982735 0.87017265 0.12982735] [0.37017265 0.87017265 0.37017265] [0.87017265 0.12982735 0.12982735] [0.87982735 0.37982735 0.87982735] [0.37982735 0.62017265 0.62017265] [0.37982735 0.12017265 0.12017265] [0.87017265 0.62982735 0.62982735] [0.37017265 0.37017265 0.87017265] [0.87982735 0.87982735 0.37982735]] cellpar = Cell([[8.995112161586716, -5.9892535629102505e-33, 5.521851548841803e-34], [-8.826894766698162e-33, 8.995112161586716, -1.2424468985889208e-17], [-4.066362355094168e-34, -1.2424468985889208e-17, 8.995112161586716]]) forces = [[ 3.17836844e-30 -8.86986540e-31 -1.55222645e-30] [-3.25228398e-30 5.91324360e-31 -4.43493270e-30] [-1.77397308e-30 -3.25228398e-30 6.65239905e-30] [-1.76935336e-30 1.77397308e-30 -4.43493270e-31] [ 1.33047981e-30 -1.47831090e-30 -4.95234152e-30] [-1.92180417e-30 2.95662180e-31 -1.47831090e-30] [-2.23132552e-30 5.46975033e-30 1.92180417e-30] [ 1.77397308e-30 -1.77397308e-30 -4.43493270e-31] [ 3.25228398e-30 8.86986540e-31 -4.36101716e-30] [ 1.47831090e-30 -2.36529744e-30 -1.03481763e-30] [-5.61758142e-30 -1.31777558e-30 -2.21746635e-30] [ 3.40011507e-30 -2.95662180e-30 9.60902085e-30] [ 2.80879071e-30 -2.95662180e-30 -7.39155450e-31] [-1.47831090e-31 1.47831090e-30 8.86986540e-31] [ 8.86986540e-31 4.28710161e-30 -4.73059488e-30] [ 2.06963526e-30 -4.13927052e-30 -1.33047981e-30] [-4.99291719e-09 -4.99291719e-09 -4.99291719e-09] [ 4.99291719e-09 4.99291719e-09 -4.99291719e-09] [ 4.99291719e-09 -4.99291719e-09 4.99291719e-09] [-4.99291719e-09 4.99291719e-09 4.99291719e-09] [-4.99291719e-09 -4.99291719e-09 4.99291719e-09] [ 4.99291719e-09 4.99291719e-09 4.99291719e-09] [-4.99291719e-09 4.99291719e-09 -4.99291719e-09] [ 4.99291719e-09 -4.99291719e-09 -4.99291719e-09] [-4.99291719e-09 -4.99291719e-09 4.99291719e-09] [-4.99291719e-09 4.99291719e-09 -4.99291719e-09] [ 4.99291719e-09 -4.99291719e-09 -4.99291719e-09] [ 4.99291719e-09 4.99291719e-09 -4.99291719e-09] [ 4.99291719e-09 -4.99291719e-09 4.99291719e-09] [-4.99291719e-09 4.99291719e-09 4.99291719e-09] [-4.99291719e-09 -4.99291719e-09 -4.99291719e-09] [ 4.99291719e-09 4.99291719e-09 -4.99291719e-09] [ 4.99291719e-09 -4.99291719e-09 4.99291719e-09] [-4.99291719e-09 -4.99291719e-09 4.99291719e-09] [ 4.99291719e-09 4.99291719e-09 4.99291719e-09] [-4.99291719e-09 4.99291719e-09 -4.99291719e-09] [-4.99291719e-09 -4.99291719e-09 4.99291719e-09] [-4.99291719e-09 4.99291719e-09 -4.99291719e-09] [ 4.99291719e-09 4.99291719e-09 -4.99291719e-09] [ 4.99291719e-09 -4.99291719e-09 4.99291719e-09] [-4.99291719e-09 -4.99291719e-09 -4.99291719e-09] [-4.99291719e-09 4.99291719e-09 4.99291719e-09] [ 4.99291719e-09 4.99291719e-09 4.99291719e-09] [ 4.99291719e-09 -4.99291719e-09 -4.99291719e-09] [ 4.99291719e-09 -4.99291719e-09 -4.99291719e-09] [-4.99291719e-09 4.99291719e-09 4.99291719e-09] [-4.99291719e-09 -4.99291719e-09 -4.99291719e-09] [ 4.99291719e-09 4.99291719e-09 4.99291719e-09]] stress = [-4.95214310e-10 -4.95214310e-10 -4.95214310e-10 -2.08385815e-27 1.06761753e-60 -1.63241120e-58] energy per atom = -12.991086581013478 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0