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_LeeLee_2005_C__MO_996970420049_001 ==== 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 15:45:28 -220.062638 3.2662 BFGS: 1 15:45:29 -220.031405 2.4420 BFGS: 2 15:45:29 -220.523149 0.9476 BFGS: 3 15:45:29 -220.567750 0.6093 BFGS: 4 15:45:29 -220.588502 0.3550 BFGS: 5 15:45:29 -220.590801 0.3345 BFGS: 6 15:45:29 -220.604486 0.2329 BFGS: 7 15:45:29 -220.613642 0.2928 BFGS: 8 15:45:29 -220.621962 0.2297 BFGS: 9 15:45:29 -220.627349 0.0867 BFGS: 10 15:45:29 -220.629090 0.0706 BFGS: 11 15:45:29 -220.630158 0.0528 BFGS: 12 15:45:29 -220.630389 0.0195 BFGS: 13 15:45:29 -220.630429 0.0081 BFGS: 14 15:45:29 -220.630433 0.0079 BFGS: 15 15:45:29 -220.630437 0.0072 BFGS: 16 15:45:29 -220.630446 0.0056 BFGS: 17 15:45:30 -220.630459 0.0055 BFGS: 18 15:45:30 -220.630470 0.0041 BFGS: 19 15:45:30 -220.630474 0.0015 BFGS: 20 15:45:30 -220.630474 0.0002 BFGS: 21 15:45:30 -220.630474 0.0000 BFGS: 22 15:45:30 -220.630474 0.0000 BFGS: 23 15:45:30 -220.630474 0.0000 BFGS: 24 15:45:30 -220.630474 0.0000 BFGS: 25 15:45:30 -220.630474 0.0000 BFGS: 26 15:45:30 -220.630474 0.0000 Minimization converged after 26 steps. Maximum force component: 3.642891840035152e-09 eV/Angstrom Maximum stress component: 9.772673832966983e-11 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 5.24119485e-01] [0.00000000e+00 1.01731947e-16 4.75880515e-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 6.09255505e-01] [0.00000000e+00 1.01731947e-16 3.90744495e-01] [6.66666667e-01 3.33333333e-01 9.42588838e-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 5.74111615e-02] [1.17652012e-17 0.00000000e+00 6.58072396e-01] [0.00000000e+00 1.01731947e-16 3.41927604e-01] [6.66666667e-01 3.33333333e-01 9.91405729e-01] [6.66666667e-01 3.33333333e-01 6.75260937e-01] [3.33333333e-01 6.66666667e-01 3.24739063e-01] [3.33333333e-01 6.66666667e-01 8.59427075e-03] [0.00000000e+00 0.00000000e+00 8.75561970e-01] [0.00000000e+00 0.00000000e+00 1.24438030e-01] [6.66666667e-01 3.33333333e-01 2.08895303e-01] [6.66666667e-01 3.33333333e-01 4.57771363e-01] [3.33333333e-01 6.66666667e-01 5.42228637e-01] [3.33333333e-01 6.66666667e-01 7.91104697e-01] [0.00000000e+00 0.00000000e+00 9.24659652e-01] [0.00000000e+00 0.00000000e+00 7.53403485e-02] [6.66666667e-01 3.33333333e-01 2.57992985e-01] [6.66666667e-01 3.33333333e-01 4.08673682e-01] [3.33333333e-01 6.66666667e-01 5.91326318e-01] [3.33333333e-01 6.66666667e-01 7.42007015e-01]] cellpar = Cell([[2.5143165197005017, 1.927848177131969e-18, 9.762125902803028e-18], [-1.2571582598502504, 2.1774619792155097, -9.783546348653546e-18], [-1.0094665009428059e-16, -6.991683562399028e-17, 30.88520610015146]]) forces = [[ 7.10807193e-27 4.92302443e-27 -2.17467527e-09] [-7.10803061e-27 -4.92276200e-27 2.17467527e-09] [ 7.10804439e-27 4.92297671e-27 -2.17467527e-09] [-7.10798929e-27 -4.92288129e-27 2.17467527e-09] [ 7.10803061e-27 4.92295286e-27 -2.17467527e-09] [-7.10790665e-27 -4.92288129e-27 2.17467527e-09] [ 6.29951293e-27 4.36319776e-27 -1.92737630e-09] [-6.29954048e-27 -4.36324548e-27 1.92737630e-09] [ 6.29943028e-27 4.36324548e-27 -1.92737630e-09] [-6.29949915e-27 -4.36322162e-27 1.92737630e-09] [ 6.29974708e-27 4.36303076e-27 -1.92737630e-09] [-6.29944406e-27 -4.36317391e-27 1.92737630e-09] [-1.19065427e-26 -8.24674495e-27 3.64289184e-09] [ 1.19066116e-26 8.24648252e-27 -3.64289184e-09] [-1.19066529e-26 -8.24669723e-27 3.64289184e-09] [ 1.19065427e-26 8.24674495e-27 -3.64289184e-09] [-1.19065841e-26 -8.24672109e-27 3.64289184e-09] [ 1.19065565e-26 8.24664952e-27 -3.64289184e-09] [ 7.12178877e-28 4.93067857e-28 -2.17850959e-10] [-7.12158216e-28 -4.93211000e-28 2.17850959e-10] [ 7.12199538e-28 4.93067857e-28 -2.17850959e-10] [-7.12199538e-28 -4.93067857e-28 2.17850959e-10] [ 7.12199538e-28 4.93067857e-28 -2.17850959e-10] [-7.12134112e-28 -4.93139429e-28 2.17850959e-10] [-1.18944331e-26 -8.23822881e-27 3.63918260e-09] [ 1.18944468e-26 8.23830038e-27 -3.63918260e-09] [-1.18944193e-26 -8.23825267e-27 3.63918260e-09] [ 1.18944881e-26 8.23822881e-27 -3.63918260e-09] [-1.18944744e-26 -8.23825267e-27 3.63918260e-09] [ 1.18944881e-26 8.23825267e-27 -3.63918260e-09]] stress = [ 9.77267383e-11 9.77267383e-11 1.44649186e-11 2.95709369e-27 -4.41899437e-27 -2.39766299e-26] energy per atom = -7.354349149883253 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0