element(s): ['Al', 'C', 'Ti'] AFLOW prototype label: AB2C3_hP12_194_b_f_af Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1215', '6.031267', '0.56976976', '0.12879416'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'C', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.06976976] [0. 0. 0. ] [0.33333333 0.66666667 0.62879416]] spacegroup = 194 cell = [[3.1215, 0, 0], [-1.56075, 2.7032982979131, 0], [0, 0, 18.8266]] ========================================= Step Time Energy fmax BFGS: 0 16:12:02 -134.902595 50.880930 BFGS: 1 16:12:03 -146.735147 34.116378 BFGS: 2 16:12:03 -152.356976 27.398932 BFGS: 3 16:12:03 -156.707593 20.342403 BFGS: 4 16:12:03 -159.743681 14.121097 BFGS: 5 16:12:03 -161.758659 8.001910 BFGS: 6 16:12:03 -162.664686 3.530329 BFGS: 7 16:12:04 -162.947848 2.701026 BFGS: 8 16:12:04 -163.082256 1.971922 BFGS: 9 16:12:04 -163.162337 1.321532 BFGS: 10 16:12:04 -163.214761 0.768191 BFGS: 11 16:12:04 -163.254914 0.960799 BFGS: 12 16:12:04 -163.292175 1.098570 BFGS: 13 16:12:04 -163.330530 1.135083 BFGS: 14 16:12:04 -163.370522 1.075965 BFGS: 15 16:12:04 -163.410275 0.917198 BFGS: 16 16:12:04 -163.446341 0.617850 BFGS: 17 16:12:04 -163.466239 0.309930 BFGS: 18 16:12:05 -163.469720 0.149233 BFGS: 19 16:12:05 -163.471030 0.019782 BFGS: 20 16:12:05 -163.471036 0.007372 BFGS: 21 16:12:05 -163.471037 0.000208 BFGS: 22 16:12:05 -163.471037 0.000028 BFGS: 23 16:12:05 -163.471037 0.000002 BFGS: 24 16:12:05 -163.471037 0.000000 BFGS: 25 16:12:05 -163.471037 0.000000 BFGS: 26 16:12:05 -163.471037 0.000000 Minimization converged after 26 steps. Maximum force component: 6.6590316892599445e-09 eV/Angstrom Maximum stress component: 1.0943620811929881e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'C', 'C', 'C', 'C', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 2.75852770e-34 2.50000000e-01] [3.08945695e-34 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 7.28108569e-02] [6.66666667e-01 3.33333333e-01 5.72810857e-01] [6.66666667e-01 3.33333333e-01 9.27189143e-01] [3.33333333e-01 6.66666667e-01 4.27189143e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.51443880e-40 5.00000000e-01] [3.33333333e-01 6.66666667e-01 6.45774477e-01] [6.66666667e-01 3.33333333e-01 1.45774477e-01] [6.66666667e-01 3.33333333e-01 3.54225523e-01] [3.33333333e-01 6.66666667e-01 8.54225523e-01]] cellpar = Cell([[3.076795321558583, -5.58783345245064e-18, 6.59560758548132e-25], [-1.5383976607792915, 2.6645829107148424, 1.3191215170978765e-24], [4.272040783702855e-24, 1.2332319482360525e-23, 19.88454437711837]]) forces = [[-1.01131814e-30 7.00661762e-31 2.16792374e-55] [ 9.10186328e-31 -8.75827203e-31 -3.46867798e-55] [-4.03096616e-31 7.04791669e-31 6.65903169e-09] [ 4.03248155e-30 -1.37256098e-30 6.65903169e-09] [ 1.21215113e-30 -7.04791669e-31 -6.65903169e-09] [-2.02406693e-30 6.96531856e-31 -6.65903169e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.41544351e-30 -1.05215279e-30 -1.87061337e-09] [-1.82077454e-30 1.75049426e-30 -1.87061337e-09] [-1.92110258e-30 1.92797999e-30 1.87061337e-09] [ 1.82077454e-30 -1.75049426e-30 1.87061337e-09]] stress = [-1.09436208e-10 -1.09436208e-10 -7.32517863e-11 9.57156041e-32 3.48760520e-32 2.39798401e-26] energy per atom = -13.622586425136348 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0