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 21:19:49 -234.455480 7.175323 BFGS: 1 21:19:49 -241.282477 5.285248 BFGS: 2 21:19:49 -246.187273 3.172434 BFGS: 3 21:19:49 -248.663583 1.455383 BFGS: 4 21:19:49 -249.198635 0.631849 BFGS: 5 21:19:49 -249.221301 0.628691 BFGS: 6 21:19:50 -249.289238 0.600665 BFGS: 7 21:19:50 -249.337299 0.563017 BFGS: 8 21:19:50 -249.379469 0.518821 BFGS: 9 21:19:50 -249.417312 0.470288 BFGS: 10 21:19:50 -249.451435 0.419444 BFGS: 11 21:19:50 -249.483091 0.367951 BFGS: 12 21:19:50 -249.513626 0.322422 BFGS: 13 21:19:51 -249.543840 0.289386 BFGS: 14 21:19:51 -249.573862 0.253169 BFGS: 15 21:19:51 -249.603289 0.260878 BFGS: 16 21:19:51 -249.631299 0.251956 BFGS: 17 21:19:51 -249.656692 0.225145 BFGS: 18 21:19:51 -249.677843 0.211975 BFGS: 19 21:19:52 -249.692423 0.226435 BFGS: 20 21:19:52 -249.696782 0.228151 BFGS: 21 21:19:52 -249.698500 0.221639 BFGS: 22 21:19:52 -249.701012 0.204305 BFGS: 23 21:19:52 -249.703157 0.188020 BFGS: 24 21:19:52 -249.708240 0.151901 BFGS: 25 21:19:52 -249.714211 0.115954 BFGS: 26 21:19:53 -249.720397 0.107163 BFGS: 27 21:19:53 -249.726427 0.091130 BFGS: 28 21:19:53 -249.731635 0.066436 BFGS: 29 21:19:53 -249.735186 0.033394 BFGS: 30 21:19:53 -249.736108 0.004623 BFGS: 31 21:19:53 -249.736131 0.002352 BFGS: 32 21:19:54 -249.736137 0.000036 BFGS: 33 21:19:54 -249.736137 0.000008 BFGS: 34 21:19:54 -249.736137 0.000002 BFGS: 35 21:19:54 -249.736137 0.000001 BFGS: 36 21:19:54 -249.736137 0.000000 BFGS: 37 21:19:54 -249.736137 0.000000 BFGS: 38 21:19:55 -249.736137 0.000000 Minimization converged after 38 steps. Maximum force component: 9.209504946968707e-09 eV/Angstrom Maximum stress component: 2.0543766335140997e-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 = [[2.78199445e-33 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] [2.91297805e-16 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([[6.09807835948576, 3.050239736804772e-17, 6.743339744839115e-17], [-3.0490391797428793, 5.281090773582803, 1.4438872539780503e-16], [-2.6912067493679055e-16, 5.048558302202705e-16, 15.245467102299687]]) forces = [[-8.84578247e-48 1.65942095e-47 5.01106374e-31] [-2.94859416e-48 5.53140316e-48 1.67035458e-31] [-8.84578247e-48 1.65942095e-47 5.01106374e-31] [-7.07662597e-47 1.32753676e-46 4.00885099e-30] [-1.00252201e-46 1.88067707e-46 5.67920557e-30] [-7.07662597e-47 1.32753676e-46 4.00885099e-30] [-1.00219492e-31 1.73585252e-31 8.35177290e-31] [-4.00877968e-31 1.15723501e-31 -2.33849641e-30] [-4.67690963e-31 4.62894005e-31 -2.83960279e-30] [ 1.00219492e-31 -1.73585252e-31 -2.08794323e-30] [ 4.00877968e-31 -1.15723501e-31 -1.67035458e-31] [-5.34503957e-31 6.94341008e-31 -4.17588645e-32] [-1.33625989e-31 2.31447003e-31 8.35177290e-31] [-2.67251979e-31 -7.87764302e-47 -2.33849641e-30] [-5.34503957e-31 4.62894005e-31 -2.83960279e-30] [ 1.62571094e-25 -3.04974078e-25 -9.20950495e-09] [-1.62570693e-25 3.04973846e-25 9.20950495e-09] [ 1.62571361e-25 -3.04974078e-25 -9.20950495e-09] [-1.62570693e-25 3.04973846e-25 9.20950495e-09] [ 1.62571294e-25 -3.04974078e-25 -9.20950495e-09] [-1.62571094e-25 3.04974425e-25 9.20950495e-09] [ 2.59308635e-09 -1.49711910e-09 1.07619011e-09] [ 4.70542400e-25 2.99423820e-09 1.07619011e-09] [-2.59308635e-09 -1.49711910e-09 1.07619011e-09] [-2.59308635e-09 1.49711910e-09 -1.07619011e-09] [ 2.59308635e-09 1.49711910e-09 -1.07619011e-09] [-5.58728379e-25 -2.99423820e-09 -1.07619011e-09] [ 2.59308635e-09 -1.49711910e-09 1.07619011e-09] [ 2.53606182e-25 2.99423820e-09 1.07619011e-09] [-2.59308635e-09 -1.49711910e-09 1.07619011e-09] [-2.59308635e-09 1.49711910e-09 -1.07619011e-09] [ 2.59308635e-09 1.49711910e-09 -1.07619011e-09] [-7.75664597e-25 -2.99423820e-09 -1.07619011e-09] [ 2.59308635e-09 -1.49711910e-09 1.07619011e-09] [ 1.71131332e-24 2.99423820e-09 1.07619011e-09] [-2.59308635e-09 -1.49711910e-09 1.07619011e-09] [-2.59308635e-09 1.49711910e-09 -1.07619011e-09] [ 2.59308635e-09 1.49711910e-09 -1.07619011e-09] [-1.09092786e-24 -2.99423820e-09 -1.07619011e-09]] stress = [-2.05437663e-10 -2.05437663e-10 5.28864881e-11 1.49475572e-25 4.58297379e-26 8.53273384e-26] energy per atom = -6.40349070448975 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0