element(s): ['C', 'Si'] AFLOW prototype label: AB_hR18_160_9a_9a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946001', '22.089018', '0.17601955', '0.32398992', '0.39810486', '0.47216688', '0.54633246', '0.62037419', '0.76856867', '0.91679384', '0.027799468', '0.88895532', '0.74070811', '0.5926269', '0.51853518', '0.44441089', '0.37031733', '0.29622678', '0.14813217', '0.99993749'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17601955] [0. 0. 0.32398992] [0. 0. 0.39810486] [0. 0. 0.47216688] [0. 0. 0.54633246] [0. 0. 0.62037419] [0. 0. 0.76856867] [0. 0. 0.91679384] [0. 0. 0.02779947] [0. 0. 0.88895532] [0. 0. 0.74070811] [0. 0. 0.5926269 ] [0. 0. 0.51853518] [0. 0. 0.44441089] [0. 0. 0.37031733] [0. 0. 0.29622678] [0. 0. 0.14813217] [0. 0. 0.99993749]] spacegroup = 160 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 68.3567]] ========================================= Step Time Energy fmax BFGS: 0 15:16:25 -343.631225 0.747976 BFGS: 1 15:16:26 -343.729533 0.407452 BFGS: 2 15:16:26 -343.740254 0.392000 BFGS: 3 15:16:26 -343.757314 0.362978 BFGS: 4 15:16:26 -343.774035 0.332446 BFGS: 5 15:16:26 -343.797573 0.290739 BFGS: 6 15:16:26 -343.821516 0.313525 BFGS: 7 15:16:26 -343.846759 0.335219 BFGS: 8 15:16:26 -343.871943 0.334760 BFGS: 9 15:16:26 -343.895469 0.303048 BFGS: 10 15:16:26 -343.915990 0.248440 BFGS: 11 15:16:27 -343.932589 0.180183 BFGS: 12 15:16:27 -343.944827 0.143061 BFGS: 13 15:16:27 -343.952900 0.173068 BFGS: 14 15:16:27 -343.956994 0.152649 BFGS: 15 15:16:27 -343.962236 0.081950 BFGS: 16 15:16:27 -343.965019 0.086160 BFGS: 17 15:16:27 -343.966560 0.063484 BFGS: 18 15:16:27 -343.967730 0.058065 BFGS: 19 15:16:27 -343.969012 0.056019 BFGS: 20 15:16:27 -343.970202 0.066614 BFGS: 21 15:16:27 -343.971231 0.062723 BFGS: 22 15:16:27 -343.972007 0.044539 BFGS: 23 15:16:28 -343.972448 0.041296 BFGS: 24 15:16:28 -343.972621 0.039641 BFGS: 25 15:16:28 -343.972705 0.038548 BFGS: 26 15:16:28 -343.972808 0.036671 BFGS: 27 15:16:28 -343.972969 0.032787 BFGS: 28 15:16:28 -343.973173 0.028743 BFGS: 29 15:16:28 -343.973365 0.024579 BFGS: 30 15:16:28 -343.973524 0.016814 BFGS: 31 15:16:28 -343.973682 0.020547 BFGS: 32 15:16:28 -343.973837 0.018145 BFGS: 33 15:16:28 -343.973934 0.014052 BFGS: 34 15:16:28 -343.973962 0.005462 BFGS: 35 15:16:28 -343.973965 0.000950 BFGS: 36 15:16:28 -343.973965 0.000289 BFGS: 37 15:16:28 -343.973965 0.000201 BFGS: 38 15:16:28 -343.973965 0.000111 BFGS: 39 15:16:28 -343.973965 0.000048 BFGS: 40 15:16:28 -343.973965 0.000029 BFGS: 41 15:16:28 -343.973965 0.000024 BFGS: 42 15:16:28 -343.973965 0.000025 BFGS: 43 15:16:28 -343.973965 0.000031 BFGS: 44 15:16:28 -343.973965 0.000029 BFGS: 45 15:16:28 -343.973965 0.000017 BFGS: 46 15:16:28 -343.973965 0.000006 BFGS: 47 15:16:28 -343.973965 0.000002 BFGS: 48 15:16:28 -343.973965 0.000001 BFGS: 49 15:16:28 -343.973965 0.000000 BFGS: 50 15:16:28 -343.973965 0.000000 BFGS: 51 15:16:28 -343.973965 0.000000 Minimization converged after 51 steps. Maximum force component: 5.515348252179328e-09 eV/Angstrom Maximum stress component: 6.84950632512717e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 1.75871814e-01] [6.66666667e-01 3.33333333e-01 5.09205147e-01] [3.33333333e-01 6.66666667e-01 8.42538480e-01] [3.44983492e-32 0.00000000e+00 3.23762635e-01] [6.66666667e-01 3.33333333e-01 6.57095968e-01] [3.33333333e-01 6.66666667e-01 9.90429302e-01] [0.00000000e+00 2.97334446e-31 3.97910076e-01] [6.66666667e-01 3.33333333e-01 7.31243409e-01] [3.33333333e-01 6.66666667e-01 6.45767422e-02] [0.00000000e+00 5.94668892e-31 4.72056608e-01] [6.66666667e-01 3.33333333e-01 8.05389941e-01] [3.33333333e-01 6.66666667e-01 1.38723274e-01] [0.00000000e+00 1.63533945e-30 5.46203225e-01] [6.66666667e-01 3.33333333e-01 8.79536559e-01] [3.33333333e-01 6.66666667e-01 2.12869892e-01] [0.00000000e+00 7.43336115e-31 6.20372406e-01] [6.66666667e-01 3.33333333e-01 9.53705739e-01] [3.33333333e-01 6.66666667e-01 2.87039072e-01] [1.00000000e+00 0.00000000e+00 7.68391965e-01] [6.66666667e-01 3.33333333e-01 1.01725299e-01] [3.33333333e-01 6.66666667e-01 4.35058632e-01] [1.00000000e+00 1.78400668e-30 9.16683058e-01] [6.66666667e-01 3.33333333e-01 2.50016392e-01] [3.33333333e-01 6.66666667e-01 5.83349725e-01] [1.70049939e-32 0.00000000e+00 2.75801347e-02] [6.66666667e-01 3.33333333e-01 3.60913468e-01] [3.33333333e-01 6.66666667e-01 6.94246801e-01] [1.00000000e+00 2.97334446e-31 8.89112915e-01] [6.66666667e-01 3.33333333e-01 2.22446248e-01] [3.33333333e-01 6.66666667e-01 5.55779582e-01] [1.00000000e+00 4.46001669e-31 7.40821093e-01] [6.66666667e-01 3.33333333e-01 7.41544260e-02] [3.33333333e-01 6.66666667e-01 4.07487759e-01] [0.00000000e+00 2.97334446e-31 5.92868205e-01] [6.66666667e-01 3.33333333e-01 9.26201538e-01] [3.33333333e-01 6.66666667e-01 2.59534871e-01] [0.00000000e+00 1.48667223e-31 5.18720905e-01] [6.66666667e-01 3.33333333e-01 8.52054239e-01] [3.33333333e-01 6.66666667e-01 1.85387572e-01] [0.00000000e+00 5.94668892e-31 4.44574375e-01] [6.66666667e-01 3.33333333e-01 7.77907708e-01] [3.33333333e-01 6.66666667e-01 1.11241042e-01] [0.00000000e+00 0.00000000e+00 3.70428048e-01] [6.66666667e-01 3.33333333e-01 7.03761382e-01] [3.33333333e-01 6.66666667e-01 3.70947151e-02] [4.23415581e-31 7.43336115e-32 2.96332317e-01] [6.66666667e-01 3.33333333e-01 6.29665650e-01] [3.33333333e-01 6.66666667e-01 9.62998984e-01] [9.02485578e-32 0.00000000e+00 1.48300944e-01] [6.66666667e-01 3.33333333e-01 4.81634277e-01] [3.33333333e-01 6.66666667e-01 8.14967611e-01] [1.00000000e+00 0.00000000e+00 9.28488538e-06] [6.66666667e-01 3.33333333e-01 3.33342618e-01] [3.33333333e-01 6.66666667e-01 6.66675952e-01]] cellpar = Cell([[3.0635472068537064, -3.824403032432602e-18, -3.3809125645002447e-16], [-1.5317736034268532, 2.6531097068281695, -1.5498988589382798e-18], [-7.533453652054297e-15, -4.323164377899685e-15, 68.77251136871949]]) forces = [[-6.04160290e-25 -3.46704761e-25 5.51534825e-09] [-6.04160290e-25 -3.46704761e-25 5.51534825e-09] [-6.04160290e-25 -3.46704761e-25 5.51534825e-09] [ 5.67157916e-25 3.25470496e-25 -5.17755548e-09] [ 5.67157916e-25 3.25470496e-25 -5.17755548e-09] [ 5.67157916e-25 3.25470496e-25 -5.17755548e-09] [-1.81364994e-25 -1.04077202e-25 1.65566190e-09] [-1.81364457e-25 -1.04077435e-25 1.65566190e-09] [-1.81364994e-25 -1.04076970e-25 1.65566190e-09] [ 4.72013341e-25 2.70870620e-25 -4.30898554e-09] [ 4.72013341e-25 2.70870620e-25 -4.30898554e-09] [ 4.72013391e-25 2.70870562e-25 -4.30898554e-09] [ 4.94729519e-25 2.83906576e-25 -4.51636036e-09] [ 4.94729519e-25 2.83906576e-25 -4.51636036e-09] [ 4.94729519e-25 2.83906576e-25 -4.51636036e-09] [ 3.91873840e-25 2.24881589e-25 -3.57739616e-09] [ 3.91873840e-25 2.24881589e-25 -3.57739616e-09] [ 3.91873840e-25 2.24881589e-25 -3.57739616e-09] [-2.76326414e-25 -1.58573287e-25 2.52256963e-09] [-2.76326414e-25 -1.58573287e-25 2.52256963e-09] [-2.76326514e-25 -1.58573171e-25 2.52256963e-09] [-3.54642618e-25 -2.03515997e-25 3.23751424e-09] [-3.54642618e-25 -2.03515997e-25 3.23751424e-09] [-3.54642618e-25 -2.03515997e-25 3.23751424e-09] [-1.07724618e-25 -6.18190876e-26 9.83412504e-10] [-1.07724618e-25 -6.18190876e-26 9.83412504e-10] [-1.07724618e-25 -6.18190876e-26 9.83412504e-10] [-4.71717292e-26 -2.70700729e-26 4.30628292e-10] [-4.71717292e-26 -2.70700729e-26 4.30628292e-10] [-4.71717292e-26 -2.70700729e-26 4.30628292e-10] [-4.30371759e-25 -2.46974090e-25 3.92884168e-09] [-4.30371759e-25 -2.46974090e-25 3.92884168e-09] [-4.30371625e-25 -2.46974206e-25 3.92884168e-09] [ 6.51648680e-27 3.73956553e-27 -5.94886732e-11] [ 6.51648680e-27 3.73956553e-27 -5.94886732e-11] [ 6.51648680e-27 3.73956553e-27 -5.94886732e-11] [-5.18118181e-26 -2.97312980e-26 4.72977620e-10] [-5.18118181e-26 -2.97312980e-26 4.72977620e-10] [-5.18118181e-26 -2.97312980e-26 4.72977620e-10] [ 7.27509124e-26 4.17491736e-26 -6.64140261e-10] [ 7.27510131e-26 4.17490573e-26 -6.64140261e-10] [ 7.27510131e-26 4.17490573e-26 -6.64140261e-10] [-3.07911224e-25 -1.76697378e-25 2.81090085e-09] [-3.07911224e-25 -1.76697378e-25 2.81090085e-09] [-3.07910822e-25 -1.76698192e-25 2.81090085e-09] [ 3.71892813e-25 2.13415232e-25 -3.39499038e-09] [ 3.71892813e-25 2.13415232e-25 -3.39499038e-09] [ 3.71892813e-25 2.13415232e-25 -3.39499038e-09] [-2.52166247e-25 -1.44708680e-25 2.30201271e-09] [-2.52166247e-25 -1.44708680e-25 2.30201271e-09] [-2.52166247e-25 -1.44708680e-25 2.30201271e-09] [ 2.36714109e-25 1.35841282e-25 -2.16095094e-09] [ 2.36714109e-25 1.35841282e-25 -2.16095094e-09] [ 2.36714109e-25 1.35841282e-25 -2.16095094e-09]] stress = [-3.00817485e-11 -3.00817485e-11 -6.84950633e-11 -1.46310486e-24 2.51241399e-24 3.86240987e-27] energy per atom = -6.36988823887575 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0