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 14:09:24 -134.902595 50.8809 BFGS: 1 14:09:24 -146.735147 34.1164 BFGS: 2 14:09:24 -152.356976 27.3989 BFGS: 3 14:09:24 -156.707593 20.3424 BFGS: 4 14:09:24 -159.743681 14.1211 BFGS: 5 14:09:24 -161.758659 8.0019 BFGS: 6 14:09:24 -162.664686 3.5303 BFGS: 7 14:09:24 -162.947848 2.7010 BFGS: 8 14:09:24 -163.082256 1.9719 BFGS: 9 14:09:24 -163.162337 1.3215 BFGS: 10 14:09:24 -163.214761 0.7682 BFGS: 11 14:09:24 -163.254914 0.9608 BFGS: 12 14:09:24 -163.292175 1.0986 BFGS: 13 14:09:24 -163.330530 1.1351 BFGS: 14 14:09:24 -163.370522 1.0760 BFGS: 15 14:09:24 -163.410275 0.9172 BFGS: 16 14:09:24 -163.446341 0.6178 BFGS: 17 14:09:24 -163.466239 0.3099 BFGS: 18 14:09:24 -163.469720 0.1492 BFGS: 19 14:09:24 -163.471030 0.0198 BFGS: 20 14:09:24 -163.471036 0.0074 BFGS: 21 14:09:24 -163.471037 0.0002 BFGS: 22 14:09:24 -163.471037 0.0000 BFGS: 23 14:09:24 -163.471037 0.0000 BFGS: 24 14:09:24 -163.471037 0.0000 BFGS: 25 14:09:24 -163.471037 0.0000 BFGS: 26 14:09:25 -163.471037 0.0000 Minimization converged after 26 steps. Maximum force component: 6.658985866146303e-09 eV/Angstrom Maximum stress component: 1.0943548171484312e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'C', 'C', 'C', 'C', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[2.99257631e-35 0.00000000e+00 2.50000000e-01] [7.34676221e-37 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] [6.32180867e-39 8.82310208e-39 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([[3.0767953215585813, -5.6723301965003575e-18, 7.354431641214372e-24], [-1.5383976607792906, 2.6645829107148438, 1.470886328242645e-23], [4.7635386892474916e-23, 1.375115172266374e-22, 19.884544377118374]]) forces = [[ 3.03395443e-31 -1.75165441e-31 -4.83468633e-55] [ 1.51697721e-31 8.75827203e-32 9.66937267e-55] [ 7.99723818e-31 8.98415604e-32 6.65898587e-09] [-1.28611985e-30 1.25031260e-30 6.65898587e-09] [-9.13497109e-31 1.07219560e-31 -6.65898587e-09] [ 1.39989314e-30 -1.09704284e-30 -6.65898587e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.41136426e-30 -7.13597688e-31 -1.87057050e-09] [-1.11693109e-30 1.62229515e-31 -1.87057050e-09] [-7.28724517e-31 5.82223608e-31 1.87057050e-09] [ 1.39504358e-30 -2.93603595e-31 1.87057050e-09]] stress = [-1.09435482e-10 -1.09435482e-10 -7.32501472e-11 1.13499752e-30 3.88876689e-31 3.90383056e-26] energy per atom = -13.622586425136335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0