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_KimJungLee_2009_FeTiC__MO_110119204723_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 15:42:05 -234.455480 7.175323 BFGS: 1 15:42:06 -241.282477 5.285248 BFGS: 2 15:42:06 -246.187273 3.172434 BFGS: 3 15:42:06 -248.663583 1.455383 BFGS: 4 15:42:06 -249.198635 0.631849 BFGS: 5 15:42:06 -249.221301 0.628691 BFGS: 6 15:42:06 -249.289238 0.600665 BFGS: 7 15:42:06 -249.337299 0.563017 BFGS: 8 15:42:06 -249.379469 0.518821 BFGS: 9 15:42:06 -249.417312 0.470288 BFGS: 10 15:42:06 -249.451435 0.419444 BFGS: 11 15:42:06 -249.483091 0.367951 BFGS: 12 15:42:06 -249.513626 0.322422 BFGS: 13 15:42:06 -249.543840 0.289386 BFGS: 14 15:42:06 -249.573862 0.253169 BFGS: 15 15:42:06 -249.603289 0.260878 BFGS: 16 15:42:06 -249.631299 0.251956 BFGS: 17 15:42:06 -249.656692 0.225145 BFGS: 18 15:42:06 -249.677843 0.211975 BFGS: 19 15:42:07 -249.692423 0.226435 BFGS: 20 15:42:07 -249.696782 0.228151 BFGS: 21 15:42:07 -249.698500 0.221639 BFGS: 22 15:42:07 -249.701012 0.204305 BFGS: 23 15:42:07 -249.703157 0.188020 BFGS: 24 15:42:07 -249.708240 0.151902 BFGS: 25 15:42:07 -249.714211 0.115954 BFGS: 26 15:42:07 -249.720397 0.107163 BFGS: 27 15:42:07 -249.726427 0.091130 BFGS: 28 15:42:07 -249.731635 0.066437 BFGS: 29 15:42:07 -249.735186 0.033394 BFGS: 30 15:42:07 -249.736108 0.004623 BFGS: 31 15:42:07 -249.736131 0.002352 BFGS: 32 15:42:08 -249.736137 0.000036 BFGS: 33 15:42:08 -249.736137 0.000008 BFGS: 34 15:42:08 -249.736137 0.000002 BFGS: 35 15:42:08 -249.736137 0.000001 BFGS: 36 15:42:08 -249.736137 0.000000 BFGS: 37 15:42:08 -249.736137 0.000000 BFGS: 38 15:42:08 -249.736137 0.000000 Minimization converged after 38 steps. Maximum force component: 9.216984395752628e-09 eV/Angstrom Maximum stress component: 2.057983672364211e-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] [3.64122255e-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 2.57885893e-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([[6.098078369455849, 2.4204851817767222e-17, 6.743339880011298e-17], [-3.0490391847279237, 5.281090782217142, 1.4438872737833203e-16], [-2.6912067168535434e-16, 5.048558395886975e-16, 15.245467104575244]]) forces = [[-1.33625990e-31 1.15723502e-31 -1.67035458e-31] [-1.33625990e-31 -1.71246059e-47 -5.01106374e-31] [-6.68129948e-32 1.15723502e-31 3.16396173e-48] [ 5.89718824e-47 -1.10628065e-46 -3.34070916e-30] [-4.71775059e-47 8.85024521e-47 2.67256733e-30] [ 5.89718824e-47 -1.10628065e-46 -3.34070916e-30] [ 6.68129948e-31 -6.94341009e-31 1.67035458e-30] [ 8.26810810e-31 -2.31447003e-31 2.00442550e-30] [-5.01097461e-32 -3.47170505e-31 -1.22624879e-47] [ 2.33845482e-31 4.91824881e-31 9.60453884e-31] [ 1.67032487e-32 8.67926261e-32 2.67256733e-30] [-2.39065247e-31 2.02516128e-31 2.25497868e-30] [ 6.68129948e-31 -6.94341009e-31 1.67035458e-30] [ 8.01755937e-31 -2.31447003e-31 2.00442550e-30] [-6.68129948e-32 -3.47170505e-31 -1.24471947e-47] [ 1.62702655e-25 -3.05221650e-25 -9.21698440e-09] [-1.62702655e-25 3.05221766e-25 9.21698440e-09] [ 1.62702739e-25 -3.05221679e-25 -9.21698440e-09] [-1.62702722e-25 3.05221766e-25 9.21698440e-09] [ 1.62702772e-25 -3.05221737e-25 -9.21698440e-09] [-1.62702755e-25 3.05221708e-25 9.21698440e-09] [ 2.59040362e-09 -1.49557023e-09 1.07622942e-09] [-8.47483936e-25 2.99114046e-09 1.07622942e-09] [-2.59040362e-09 -1.49557023e-09 1.07622942e-09] [-2.59040362e-09 1.49557023e-09 -1.07622942e-09] [ 2.59040362e-09 1.49557023e-09 -1.07622942e-09] [-8.27159420e-25 -2.99114046e-09 -1.07622942e-09] [ 2.59040362e-09 -1.49557023e-09 1.07622942e-09] [ 5.11896158e-25 2.99114046e-09 1.07622942e-09] [-2.59040362e-09 -1.49557023e-09 1.07622942e-09] [-2.59040362e-09 1.49557023e-09 -1.07622942e-09] [ 2.59040362e-09 1.49557023e-09 -1.07622942e-09] [-9.83058516e-26 -2.99114046e-09 -1.07622942e-09] [ 2.59040362e-09 -1.49557023e-09 1.07622942e-09] [ 1.44754488e-24 2.99114046e-09 1.07622942e-09] [-2.59040362e-09 -1.49557023e-09 1.07622942e-09] [-2.59040362e-09 1.49557023e-09 -1.07622942e-09] [ 2.59040362e-09 1.49557023e-09 -1.07622942e-09] [-8.17018355e-25 -2.99114046e-09 -1.07622942e-09]] stress = [-2.05798367e-10 -2.05798367e-10 5.29019579e-11 1.49529250e-25 4.58378383e-26 7.24998955e-26] energy per atom = -6.403490704436029 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0