element(s): ['C', 'Ti'] AFLOW prototype label: A5B8_hR13_166_abd_ch Parameter names: ['a', 'c/a', 'x3', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2276867', '2.422663', '0.24443192', '0.24984004', '0.76168252'] model name: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.5 0. 0.5 ] [0. 0. 0.24443192] [0.82938584 0.17061416 0.4204542 ]] spacegroup = 166 cell = [[6.2277, 0, 0], [-3.11385, 5.3933464071483, 0], [0, 0, 15.0876]] ========================================= Step Time Energy fmax BFGS: 0 16:55:47 -234.455480 7.1753 BFGS: 1 16:55:47 -241.282477 5.2852 BFGS: 2 16:55:47 -246.187273 3.1724 BFGS: 3 16:55:47 -248.663583 1.4554 BFGS: 4 16:55:47 -249.198635 0.6318 BFGS: 5 16:55:47 -249.221301 0.6287 BFGS: 6 16:55:47 -249.289238 0.6007 BFGS: 7 16:55:47 -249.337299 0.5630 BFGS: 8 16:55:47 -249.379469 0.5188 BFGS: 9 16:55:48 -249.417312 0.4703 BFGS: 10 16:55:48 -249.451435 0.4194 BFGS: 11 16:55:48 -249.483091 0.3680 BFGS: 12 16:55:48 -249.513626 0.3224 BFGS: 13 16:55:48 -249.543840 0.2894 BFGS: 14 16:55:48 -249.573862 0.2532 BFGS: 15 16:55:48 -249.603289 0.2609 BFGS: 16 16:55:48 -249.631299 0.2520 BFGS: 17 16:55:48 -249.656692 0.2251 BFGS: 18 16:55:48 -249.677843 0.2120 BFGS: 19 16:55:48 -249.692423 0.2264 BFGS: 20 16:55:48 -249.696782 0.2282 BFGS: 21 16:55:48 -249.698500 0.2216 BFGS: 22 16:55:48 -249.701012 0.2043 BFGS: 23 16:55:48 -249.703157 0.1880 BFGS: 24 16:55:48 -249.708240 0.1519 BFGS: 25 16:55:48 -249.714211 0.1160 BFGS: 26 16:55:48 -249.720397 0.1072 BFGS: 27 16:55:48 -249.726427 0.0911 BFGS: 28 16:55:48 -249.731635 0.0664 BFGS: 29 16:55:49 -249.735186 0.0334 BFGS: 30 16:55:49 -249.736108 0.0046 BFGS: 31 16:55:49 -249.736131 0.0024 BFGS: 32 16:55:49 -249.736137 0.0000 BFGS: 33 16:55:49 -249.736137 0.0000 BFGS: 34 16:55:49 -249.736137 0.0000 BFGS: 35 16:55:49 -249.736137 0.0000 BFGS: 36 16:55:49 -249.736137 0.0000 BFGS: 37 16:55:49 -249.736137 0.0000 BFGS: 38 16:55:49 -249.736137 0.0000 Minimization converged after 38 steps. Maximum force component: 9.216992238172701e-09 eV/Angstrom Maximum stress component: 2.0580007011696577e-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', '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 = [[6.29137117e-33 3.16708488e-33 1.02716264e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [1.21642726e-17 0.00000000e+00 2.57885893e-01] [3.42716769e-17 8.23401978e-17 7.42114107e-01] [6.66666667e-01 3.33333333e-01 5.91219226e-01] [6.66666667e-01 3.33333333e-01 7.54474403e-02] [3.33333333e-01 6.66666667e-01 9.24552560e-01] [3.33333333e-01 6.66666667e-01 4.08780774e-01] [8.38831219e-01 1.61168781e-01 4.11716442e-01] [8.38831219e-01 6.77662439e-01 4.11716442e-01] [3.22337561e-01 1.61168781e-01 4.11716442e-01] [1.61168781e-01 8.38831219e-01 5.88283558e-01] [6.77662439e-01 8.38831219e-01 5.88283558e-01] [1.61168781e-01 3.22337561e-01 5.88283558e-01] [5.05497886e-01 4.94502114e-01 7.45049775e-01] [5.05497886e-01 1.09957721e-02 7.45049775e-01] [9.89004228e-01 4.94502114e-01 7.45049775e-01] [8.27835447e-01 1.72164553e-01 9.21616891e-01] [3.44329105e-01 1.72164553e-01 9.21616891e-01] [8.27835447e-01 6.55670895e-01 9.21616891e-01] [1.72164553e-01 8.27835447e-01 7.83831088e-02] [1.72164553e-01 3.44329105e-01 7.83831088e-02] [6.55670895e-01 8.27835447e-01 7.83831088e-02] [4.94502114e-01 5.05497886e-01 2.54950225e-01] [1.09957721e-02 5.05497886e-01 2.54950225e-01] [4.94502114e-01 9.89004228e-01 2.54950225e-01]] cellpar = Cell([[6.098078369455834, 7.82613470560223e-18, 6.74333988242127e-17], [-3.049039184727916, 5.28109078221714, 1.4438872742706862e-16], [-2.691206715818226e-16, 5.048558398858547e-16, 15.245467104575244]]) forces = [[-6.68129948e-32 1.64281725e-48 5.21985806e-32] [ 8.35162434e-32 -1.09556237e-47 -3.34070916e-31] [-6.68129948e-32 2.67995536e-48 8.35177290e-32] [-6.68129948e-32 -1.11485528e-47 -3.34070916e-31] [-1.00219492e-31 -2.89308754e-32 -1.67035458e-30] [-1.33625990e-31 -1.12342991e-47 -3.34070916e-31] [-6.68129948e-32 -1.46859709e-48 -4.17588645e-32] [ 6.68129948e-32 -1.65084635e-47 -5.01106374e-31] [ 5.01097461e-32 -5.78617508e-32 -2.50553187e-31] [ 2.33845482e-31 -5.78617508e-32 3.13191484e-31] [-2.33845482e-31 -5.78617508e-32 -5.01106374e-31] [ 6.68129948e-32 -1.15723502e-31 4.98496445e-31] [-6.68129948e-32 -8.57462737e-50 -7.38827389e-49] [ 1.33625990e-31 -1.64227172e-47 -5.01106374e-31] [ 3.34064974e-32 -5.78617508e-32 -2.50553187e-31] [ 1.62703206e-25 -3.05222142e-25 -9.21699224e-09] [-1.62703178e-25 3.05222055e-25 9.21699224e-09] [ 1.62703169e-25 -3.05222098e-25 -9.21699224e-09] [-1.62703194e-25 3.05222142e-25 9.21699224e-09] [ 1.62703211e-25 -3.05222084e-25 -9.21699224e-09] [-1.62703111e-25 3.05222113e-25 9.21699224e-09] [ 2.59040206e-09 -1.49556932e-09 1.07621705e-09] [ 4.18634355e-25 2.99113865e-09 1.07621705e-09] [-2.59040206e-09 -1.49556932e-09 1.07621705e-09] [-2.59040206e-09 1.49556932e-09 -1.07621705e-09] [ 2.59040206e-09 1.49556932e-09 -1.07621705e-09] [ 2.11892170e-25 -2.99113865e-09 -1.07621705e-09] [ 2.59040206e-09 -1.49556932e-09 1.07621705e-09] [-1.13565126e-25 2.99113865e-09 1.07621705e-09] [-2.59040206e-09 -1.49556932e-09 1.07621705e-09] [-2.59040206e-09 1.49556932e-09 -1.07621705e-09] [ 2.59040206e-09 1.49556932e-09 -1.07621705e-09] [-1.03901981e-24 -2.99113865e-09 -1.07621705e-09] [ 2.59040206e-09 -1.49556932e-09 1.07621705e-09] [ 1.03371093e-25 2.99113865e-09 1.07621705e-09] [-2.59040206e-09 -1.49556932e-09 1.07621705e-09] [-2.59040206e-09 1.49556932e-09 -1.07621705e-09] [ 2.59040206e-09 1.49556932e-09 -1.07621705e-09] [ 1.03424060e-25 -2.99113865e-09 -1.07621705e-09]] stress = [-2.05800070e-10 -2.05800070e-10 5.29011785e-11 1.49527202e-25 4.58370775e-26 6.33563796e-26] energy per atom = -6.403490704435991 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0