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 15:45:24 -220.062638 3.2662 BFGS: 1 15:45:24 -220.030143 2.4458 BFGS: 2 15:45:24 -220.523152 0.9487 BFGS: 3 15:45:24 -220.567464 0.6144 BFGS: 4 15:45:24 -220.588525 0.3551 BFGS: 5 15:45:24 -220.590817 0.3345 BFGS: 6 15:45:24 -220.604513 0.2340 BFGS: 7 15:45:24 -220.613753 0.2954 BFGS: 8 15:45:24 -220.622039 0.2314 BFGS: 9 15:45:24 -220.627371 0.0860 BFGS: 10 15:45:24 -220.629103 0.0707 BFGS: 11 15:45:24 -220.630161 0.0531 BFGS: 12 15:45:24 -220.630390 0.0196 BFGS: 13 15:45:24 -220.630429 0.0081 BFGS: 14 15:45:24 -220.630433 0.0079 BFGS: 15 15:45:24 -220.630437 0.0072 BFGS: 16 15:45:24 -220.630446 0.0056 BFGS: 17 15:45:24 -220.630459 0.0055 BFGS: 18 15:45:24 -220.630470 0.0041 BFGS: 19 15:45:25 -220.630474 0.0015 BFGS: 20 15:45:25 -220.630475 0.0002 BFGS: 21 15:45:25 -220.630475 0.0000 BFGS: 22 15:45:25 -220.630475 0.0000 BFGS: 23 15:45:25 -220.630475 0.0000 BFGS: 24 15:45:25 -220.630475 0.0000 BFGS: 25 15:45:25 -220.630475 0.0000 BFGS: 26 15:45:25 -220.630475 0.0000 Minimization converged after 26 steps. Maximum force component: 3.486238779141598e-09 eV/Angstrom Maximum stress component: 1.0144824304655425e-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([[2.514316539520188, 1.2454934252183055e-18, 9.762851917590341e-18], [-1.2571582697600936, 2.1774619963798614, -9.784272289414407e-18], [-1.0093765528693599e-16, -6.992202847305956e-17, 30.88520575062921]]) forces = [[ 7.14216345e-27 4.94714424e-27 -2.18530468e-09] [-7.14220477e-27 -4.94728738e-27 2.18530468e-09] [ 7.14209458e-27 4.94721581e-27 -2.18530468e-09] [-7.14209975e-27 -4.94728738e-27 2.18530468e-09] [ 7.14208081e-27 4.94709652e-27 -2.18530468e-09] [-7.14203949e-27 -4.94731124e-27 2.18530468e-09] [ 5.60291160e-27 3.88130508e-27 -1.71438722e-09] [-5.60299424e-27 -3.88116194e-27 1.71438722e-09] [ 5.60291160e-27 3.88120965e-27 -1.71438722e-09] [-5.60321463e-27 -3.88097108e-27 1.71438722e-09] [ 5.60300113e-27 3.88116194e-27 -1.71438722e-09] [-5.60311132e-27 -3.88110230e-27 1.71438722e-09] [-1.13934327e-26 -7.89265783e-27 3.48623878e-09] [ 1.13934878e-26 7.89270554e-27 -3.48623878e-09] [-1.13932812e-26 -7.89270554e-27 3.48623878e-09] [ 1.13932950e-26 7.89270554e-27 -3.48623878e-09] [-1.13932812e-26 -7.89261011e-27 3.48623878e-09] [ 1.13932950e-26 7.89280097e-27 -3.48623878e-09] [ 7.66848578e-28 5.31200815e-28 -2.34594154e-10] [-7.66772821e-28 -5.30962244e-28 2.34594154e-10] [ 7.66841691e-28 5.31200815e-28 -2.34594154e-10] [-7.66800369e-28 -5.30914529e-28 2.34594154e-10] [ 7.66883012e-28 5.31200815e-28 -2.34594154e-10] [-7.66786595e-28 -5.30938386e-28 2.34594154e-10] [-1.13479825e-26 -7.86133795e-27 3.47234654e-09] [ 1.13480858e-26 7.86139760e-27 -3.47234654e-09] [-1.13478930e-26 -7.86130217e-27 3.47234654e-09] [ 1.13481857e-26 7.86125445e-27 -3.47234654e-09] [-1.13477828e-26 -7.86130217e-27 3.47234654e-09] [ 1.13477002e-26 7.86134988e-27 -3.47234654e-09]] stress = [ 1.01448243e-10 1.01448243e-10 3.90774169e-12 9.68706550e-28 -9.48432432e-28 7.71411549e-26] energy per atom = -7.354349151166415 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0