element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 15:52:41 -220.062638 3.266231 BFGS: 1 15:52:42 -220.030143 2.445792 BFGS: 2 15:52:42 -220.523152 0.948726 BFGS: 3 15:52:42 -220.567464 0.614371 BFGS: 4 15:52:42 -220.588525 0.355075 BFGS: 5 15:52:43 -220.590817 0.334459 BFGS: 6 15:52:44 -220.604513 0.233988 BFGS: 7 15:52:44 -220.613753 0.295425 BFGS: 8 15:52:45 -220.622039 0.231446 BFGS: 9 15:52:45 -220.627371 0.086022 BFGS: 10 15:52:45 -220.629103 0.070705 BFGS: 11 15:52:45 -220.630161 0.053089 BFGS: 12 15:52:46 -220.630390 0.019584 BFGS: 13 15:52:46 -220.630429 0.008129 BFGS: 14 15:52:47 -220.630433 0.007872 BFGS: 15 15:52:47 -220.630437 0.007240 BFGS: 16 15:52:47 -220.630446 0.005643 BFGS: 17 15:52:47 -220.630459 0.005520 BFGS: 18 15:52:48 -220.630470 0.004094 BFGS: 19 15:52:49 -220.630474 0.001475 BFGS: 20 15:52:49 -220.630475 0.000188 BFGS: 21 15:52:49 -220.630475 0.000017 BFGS: 22 15:52:50 -220.630475 0.000003 BFGS: 23 15:52:50 -220.630475 0.000001 BFGS: 24 15:52:50 -220.630475 0.000000 BFGS: 25 15:52:51 -220.630475 0.000000 BFGS: 26 15:52:51 -220.630475 0.000000 Minimization converged after 26 steps. Maximum force component: 3.486348691221035e-09 eV/Angstrom Maximum stress component: 1.0144340268053656e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 5.24119486e-01] [0.00000000e+00 1.01731947e-16 4.75880514e-01] [6.66666667e-01 3.33333333e-01 8.57452819e-01] [6.66666667e-01 3.33333333e-01 8.09213848e-01] [3.33333333e-01 6.66666667e-01 1.90786152e-01] [3.33333333e-01 6.66666667e-01 1.42547181e-01] [7.38768470e-18 0.00000000e+00 6.09255506e-01] [0.00000000e+00 1.01731947e-16 3.90744494e-01] [6.66666667e-01 3.33333333e-01 9.42588839e-01] [6.66666667e-01 3.33333333e-01 7.24077828e-01] [3.33333333e-01 6.66666667e-01 2.75922172e-01] [3.33333333e-01 6.66666667e-01 5.74111609e-02] [1.17652012e-17 0.00000000e+00 6.58072395e-01] [0.00000000e+00 1.01731947e-16 3.41927605e-01] [6.66666667e-01 3.33333333e-01 9.91405728e-01] [6.66666667e-01 3.33333333e-01 6.75260938e-01] [3.33333333e-01 6.66666667e-01 3.24739062e-01] [3.33333333e-01 6.66666667e-01 8.59427153e-03] [0.00000000e+00 0.00000000e+00 8.75561971e-01] [0.00000000e+00 0.00000000e+00 1.24438029e-01] [6.66666667e-01 3.33333333e-01 2.08895304e-01] [6.66666667e-01 3.33333333e-01 4.57771362e-01] [3.33333333e-01 6.66666667e-01 5.42228638e-01] [3.33333333e-01 6.66666667e-01 7.91104696e-01] [0.00000000e+00 0.00000000e+00 9.24659651e-01] [0.00000000e+00 0.00000000e+00 7.53403494e-02] [6.66666667e-01 3.33333333e-01 2.57992984e-01] [6.66666667e-01 3.33333333e-01 4.08673683e-01] [3.33333333e-01 6.66666667e-01 5.91326317e-01] [3.33333333e-01 6.66666667e-01 7.42007016e-01]] cellpar = Cell([[2.5143165395201876, 6.300623188860596e-19, 9.76285191758989e-18], [-1.2571582697600934, 2.177461996379861, -9.784272289414366e-18], [-1.0093765528694147e-16, -6.992202847306143e-17, 30.885205750629215]]) forces = [[ 7.14211778e-27 4.94693130e-27 -2.18523170e-09] [-7.14211778e-27 -4.94674045e-27 2.18523170e-09] [ 7.14195249e-27 4.94702673e-27 -2.18523170e-09] [-7.14198434e-27 -4.94712216e-27 2.18523170e-09] [ 7.14198004e-27 4.94697902e-27 -2.18523170e-09] [-7.14205580e-27 -4.94693130e-27 2.18523170e-09] [ 5.60292357e-27 3.88151374e-27 -1.71450047e-09] [-5.60330924e-27 -3.88151374e-27 1.71450047e-09] [ 5.60315773e-27 3.88141831e-27 -1.71450047e-09] [-5.60278239e-27 -3.88180003e-27 1.71450047e-09] [ 5.60281338e-27 3.88151374e-27 -1.71450047e-09] [-5.60325415e-27 -3.88151374e-27 1.71450047e-09] [-1.13945357e-26 -7.89276352e-27 3.48634869e-09] [ 1.13941501e-26 7.89266809e-27 -3.48634869e-09] [-1.13945340e-26 -7.89285894e-27 3.48634869e-09] [ 1.13939848e-26 7.89257266e-27 -3.48634869e-09] [-1.13941225e-26 -7.89281123e-27 3.48634869e-09] [ 1.13941776e-26 7.89252494e-27 -3.48634869e-09] [ 7.66837487e-28 5.31159730e-28 -2.34597083e-10] [-7.66506912e-28 -5.31064301e-28 2.34597083e-10] [ 7.66920130e-28 5.31112016e-28 -2.34597083e-10] [-7.66654982e-28 -5.31046409e-28 2.34597083e-10] [ 7.66837487e-28 5.31159730e-28 -2.34597083e-10] [-7.66506912e-28 -5.31064301e-28 2.34597083e-10] [-1.13481814e-26 -7.86153055e-27 3.47242635e-09] [ 1.13478508e-26 7.86157826e-27 -3.47242635e-09] [-1.13480712e-26 -7.86157826e-27 3.47242635e-09] [ 1.13478783e-26 7.86172141e-27 -3.47242635e-09] [-1.13480161e-26 -7.86157826e-27 3.47242635e-09] [ 1.13477681e-26 7.86172141e-27 -3.47242635e-09]] stress = [ 1.01443403e-10 1.01443403e-10 3.91597786e-12 9.70251921e-28 -9.51146009e-28 2.14463712e-26] energy per atom = -7.354349151166413 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0