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: MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_002 ==== 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 16:40:13 -234.455480 7.175323 BFGS: 1 16:40:13 -241.282477 5.285248 BFGS: 2 16:40:13 -246.187273 3.172434 BFGS: 3 16:40:13 -248.663583 1.455383 BFGS: 4 16:40:13 -249.198635 0.631849 BFGS: 5 16:40:13 -249.221301 0.628691 BFGS: 6 16:40:14 -249.289238 0.600665 BFGS: 7 16:40:14 -249.337299 0.563017 BFGS: 8 16:40:14 -249.379469 0.518821 BFGS: 9 16:40:14 -249.417312 0.470288 BFGS: 10 16:40:14 -249.451435 0.419444 BFGS: 11 16:40:15 -249.483091 0.367951 BFGS: 12 16:40:15 -249.513626 0.322422 BFGS: 13 16:40:16 -249.543840 0.289386 BFGS: 14 16:40:16 -249.573862 0.253169 BFGS: 15 16:40:17 -249.603289 0.260878 BFGS: 16 16:40:17 -249.631299 0.251956 BFGS: 17 16:40:17 -249.656692 0.225145 BFGS: 18 16:40:18 -249.677843 0.211975 BFGS: 19 16:40:19 -249.692423 0.226435 BFGS: 20 16:40:19 -249.696782 0.228151 BFGS: 21 16:40:19 -249.698500 0.221639 BFGS: 22 16:40:20 -249.701012 0.204305 BFGS: 23 16:40:20 -249.703157 0.188020 BFGS: 24 16:40:20 -249.708240 0.151901 BFGS: 25 16:40:21 -249.714211 0.115954 BFGS: 26 16:40:21 -249.720397 0.107163 BFGS: 27 16:40:21 -249.726427 0.091130 BFGS: 28 16:40:21 -249.731635 0.066436 BFGS: 29 16:40:22 -249.735186 0.033394 BFGS: 30 16:40:22 -249.736108 0.004623 BFGS: 31 16:40:22 -249.736131 0.002352 BFGS: 32 16:40:23 -249.736137 0.000036 BFGS: 33 16:40:23 -249.736137 0.000008 BFGS: 34 16:40:24 -249.736137 0.000002 BFGS: 35 16:40:24 -249.736137 0.000001 BFGS: 36 16:40:24 -249.736137 0.000000 BFGS: 37 16:40:25 -249.736137 0.000000 BFGS: 38 16:40:25 -249.736137 0.000000 Minimization converged after 38 steps. Maximum force component: 9.209493549835466e-09 eV/Angstrom Maximum stress component: 2.0543631653763202e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [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] [7.28244512e-17 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 2.57885894e-01] [3.42716769e-17 8.23401978e-17 7.42114106e-01] [6.66666667e-01 3.33333333e-01 5.91219228e-01] [6.66666667e-01 3.33333333e-01 7.54474392e-02] [3.33333333e-01 6.66666667e-01 9.24552561e-01] [3.33333333e-01 6.66666667e-01 4.08780772e-01] [8.38831219e-01 1.61168781e-01 4.11716443e-01] [8.38831219e-01 6.77662438e-01 4.11716443e-01] [3.22337562e-01 1.61168781e-01 4.11716443e-01] [1.61168781e-01 8.38831219e-01 5.88283557e-01] [6.77662438e-01 8.38831219e-01 5.88283557e-01] [1.61168781e-01 3.22337562e-01 5.88283557e-01] [5.05497886e-01 4.94502114e-01 7.45049776e-01] [5.05497886e-01 1.09957718e-02 7.45049776e-01] [9.89004228e-01 4.94502114e-01 7.45049776e-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 7.83831093e-02] [1.72164553e-01 3.44329105e-01 7.83831093e-02] [6.55670895e-01 8.27835447e-01 7.83831093e-02] [4.94502114e-01 5.05497886e-01 2.54950224e-01] [1.09957718e-02 5.05497886e-01 2.54950224e-01] [4.94502114e-01 9.89004228e-01 2.54950224e-01]] cellpar = Cell([[6.098078359485766, 1.788065853366941e-17, 6.743339744838969e-17], [-3.049039179742882, 5.281090773582805, 1.4438872539780256e-16], [-2.6912067493679415e-16, 5.0485583022026e-16, 15.245467102299681]]) forces = [[-8.84578247e-48 1.65942095e-47 5.01106374e-31] [ 1.67032487e-32 -2.89308753e-32 1.00221275e-30] [-5.89718831e-48 1.10628063e-47 3.34070916e-31] [ 1.00219492e-31 5.78617507e-32 2.67256733e-30] [ 6.68129946e-32 1.15723501e-31 1.37804253e-30] [ 1.00219492e-31 5.78617507e-32 2.67256733e-30] [ 1.33625989e-31 -1.62023941e-47 -5.01106374e-31] [ 1.33625989e-31 -2.31447003e-31 -1.67035458e-31] [-3.34064973e-32 -1.15723501e-31 -4.27220275e-48] [-2.00438984e-31 -5.87723020e-49 -2.21648212e-48] [ 6.68129946e-32 -1.15723501e-31 -3.16396168e-48] [ 3.67471471e-31 -1.73585252e-31 1.67035458e-31] [ 1.33625989e-31 -1.62023941e-47 -5.01106374e-31] [ 1.33625989e-31 -2.31447003e-31 -1.67035458e-31] [-6.68129946e-32 -1.15723501e-31 -4.64161643e-48] [ 1.62570542e-25 -3.04973671e-25 -9.20949355e-09] [-1.62570934e-25 3.04973874e-25 9.20949355e-09] [ 1.62570876e-25 -3.04973874e-25 -9.20949355e-09] [-1.62570638e-25 3.04973809e-25 9.20949355e-09] [ 1.62570525e-25 -3.04973642e-25 -9.20949355e-09] [-1.62570926e-25 3.04973874e-25 9.20949355e-09] [ 2.59309568e-09 -1.49712449e-09 1.07618299e-09] [ 1.03909549e-24 2.99424898e-09 1.07618299e-09] [-2.59309568e-09 -1.49712449e-09 1.07618299e-09] [-2.59309568e-09 1.49712449e-09 -1.07618299e-09] [ 2.59309568e-09 1.49712449e-09 -1.07618299e-09] [-7.23832228e-25 -2.99424898e-09 -1.07618299e-09] [ 2.59309568e-09 -1.49712449e-09 1.07618299e-09] [ 2.01773812e-25 2.99424898e-09 1.07618299e-09] [-2.59309568e-09 -1.49712449e-09 1.07618299e-09] [-2.59309568e-09 1.49712449e-09 -1.07618299e-09] [ 2.59309568e-09 1.49712449e-09 -1.07618299e-09] [-1.14756360e-24 -2.99424898e-09 -1.07618299e-09] [ 2.59309568e-09 -1.49712449e-09 1.07618299e-09] [ 1.03909549e-24 2.99424898e-09 1.07618299e-09] [-2.59309568e-09 -1.49712449e-09 1.07618299e-09] [-2.59309568e-09 1.49712449e-09 -1.07618299e-09] [ 2.59309568e-09 1.49712449e-09 -1.07618299e-09] [-1.03909549e-24 -2.99424898e-09 -1.07618299e-09]] stress = [-2.05436317e-10 -2.05436317e-10 5.28861952e-11 1.49474737e-25 4.58294878e-26 -9.35837435e-26] energy per atom = -6.403490704489743 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0