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 13:17:26 -343.631225 0.747976 BFGS: 1 13:17:26 -343.729533 0.407452 BFGS: 2 13:17:28 -343.740254 0.392000 BFGS: 3 13:17:29 -343.757314 0.362978 BFGS: 4 13:17:30 -343.774035 0.332446 BFGS: 5 13:17:32 -343.797573 0.290739 BFGS: 6 13:17:33 -343.821516 0.313525 BFGS: 7 13:17:35 -343.846759 0.335219 BFGS: 8 13:17:36 -343.871943 0.334760 BFGS: 9 13:17:36 -343.895469 0.303048 BFGS: 10 13:17:36 -343.915990 0.248440 BFGS: 11 13:17:36 -343.932589 0.180183 BFGS: 12 13:17:36 -343.944827 0.143061 BFGS: 13 13:17:36 -343.952900 0.173068 BFGS: 14 13:17:37 -343.956994 0.152649 BFGS: 15 13:17:37 -343.962236 0.081950 BFGS: 16 13:17:38 -343.965019 0.086160 BFGS: 17 13:17:38 -343.966560 0.063484 BFGS: 18 13:17:38 -343.967730 0.058065 BFGS: 19 13:17:38 -343.969012 0.056019 BFGS: 20 13:17:38 -343.970202 0.066614 BFGS: 21 13:17:39 -343.971231 0.062723 BFGS: 22 13:17:39 -343.972007 0.044539 BFGS: 23 13:17:39 -343.972448 0.041296 BFGS: 24 13:17:39 -343.972621 0.039641 BFGS: 25 13:17:39 -343.972705 0.038548 BFGS: 26 13:17:39 -343.972808 0.036671 BFGS: 27 13:17:40 -343.972969 0.032787 BFGS: 28 13:17:41 -343.973173 0.028743 BFGS: 29 13:17:41 -343.973365 0.024579 BFGS: 30 13:17:42 -343.973524 0.016814 BFGS: 31 13:17:42 -343.973682 0.020547 BFGS: 32 13:17:43 -343.973837 0.018145 BFGS: 33 13:17:43 -343.973934 0.014052 BFGS: 34 13:17:44 -343.973962 0.005462 BFGS: 35 13:17:45 -343.973965 0.000950 BFGS: 36 13:17:45 -343.973965 0.000289 BFGS: 37 13:17:46 -343.973965 0.000201 BFGS: 38 13:17:47 -343.973965 0.000111 BFGS: 39 13:17:48 -343.973965 0.000048 BFGS: 40 13:17:48 -343.973965 0.000029 BFGS: 41 13:17:49 -343.973965 0.000024 BFGS: 42 13:17:50 -343.973965 0.000025 BFGS: 43 13:17:50 -343.973965 0.000031 BFGS: 44 13:17:51 -343.973965 0.000029 BFGS: 45 13:17:51 -343.973965 0.000017 BFGS: 46 13:17:52 -343.973965 0.000006 BFGS: 47 13:17:53 -343.973965 0.000002 BFGS: 48 13:17:54 -343.973965 0.000001 BFGS: 49 13:17:55 -343.973965 0.000000 BFGS: 50 13:17:56 -343.973965 0.000000 BFGS: 51 13:17:56 -343.973965 0.000000 Minimization converged after 51 steps. Maximum force component: 5.51519017492434e-09 eV/Angstrom Maximum stress component: 6.849416709313645e-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] [0.00000000e+00 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 0.00000000e+00 3.97910076e-01] [6.66666667e-01 3.33333333e-01 7.31243409e-01] [3.33333333e-01 6.66666667e-01 6.45767422e-02] [0.00000000e+00 0.00000000e+00 4.72056608e-01] [6.66666667e-01 3.33333333e-01 8.05389941e-01] [3.33333333e-01 6.66666667e-01 1.38723274e-01] [0.00000000e+00 0.00000000e+00 5.46203225e-01] [6.66666667e-01 3.33333333e-01 8.79536559e-01] [3.33333333e-01 6.66666667e-01 2.12869892e-01] [0.00000000e+00 1.48667223e-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 0.00000000e+00 9.16683058e-01] [6.66666667e-01 3.33333333e-01 2.50016392e-01] [3.33333333e-01 6.66666667e-01 5.83349725e-01] [0.00000000e+00 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 0.00000000e+00 8.89112915e-01] [6.66666667e-01 3.33333333e-01 2.22446248e-01] [3.33333333e-01 6.66666667e-01 5.55779582e-01] [1.00000000e+00 0.00000000e+00 7.40821093e-01] [6.66666667e-01 3.33333333e-01 7.41544260e-02] [3.33333333e-01 6.66666667e-01 4.07487759e-01] [0.00000000e+00 0.00000000e+00 5.92868205e-01] [6.66666667e-01 3.33333333e-01 9.26201538e-01] [3.33333333e-01 6.66666667e-01 2.59534871e-01] [0.00000000e+00 0.00000000e+00 5.18720905e-01] [6.66666667e-01 3.33333333e-01 8.52054239e-01] [3.33333333e-01 6.66666667e-01 1.85387572e-01] [0.00000000e+00 0.00000000e+00 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] [0.00000000e+00 0.00000000e+00 2.96332317e-01] [6.66666667e-01 3.33333333e-01 6.29665650e-01] [3.33333333e-01 6.66666667e-01 9.62998984e-01] [0.00000000e+00 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([[3.063547206853708, -1.8306304907286634e-17, -2.83534558786066e-16], [-1.531773603426854, 2.6531097068281713, -5.610659653422764e-17], [-6.314818461669323e-15, -5.026743733401733e-15, 68.77251136871953]]) forces = [[-5.06414803e-25 -4.03118268e-25 5.51519017e-09] [-5.06414904e-25 -4.03118151e-25 5.51519017e-09] [-5.06414904e-25 -4.03118151e-25 5.51519017e-09] [ 4.75407917e-25 3.78437647e-25 -5.17751546e-09] [ 4.75407917e-25 3.78437647e-25 -5.17751546e-09] [ 4.75407917e-25 3.78437647e-25 -5.17751546e-09] [-1.52031069e-25 -1.21020300e-25 1.65571797e-09] [-1.52031069e-25 -1.21020300e-25 1.65571797e-09] [-1.52031069e-25 -1.21020300e-25 1.65571797e-09] [ 3.95654953e-25 3.14950630e-25 -4.30894172e-09] [ 3.95654953e-25 3.14950630e-25 -4.30894172e-09] [ 3.95654953e-25 3.14950630e-25 -4.30894172e-09] [ 4.14701852e-25 3.30112409e-25 -4.51637494e-09] [ 4.14701852e-25 3.30112409e-25 -4.51637494e-09] [ 4.14701852e-25 3.30112409e-25 -4.51637494e-09] [ 3.28480236e-25 2.61477979e-25 -3.57736503e-09] [ 3.28480236e-25 2.61477979e-25 -3.57736503e-09] [ 3.28480236e-25 2.61477979e-25 -3.57736503e-09] [-2.31644068e-25 -1.84394116e-25 2.52275571e-09] [-2.31644068e-25 -1.84394116e-25 2.52275571e-09] [-2.31644068e-25 -1.84394116e-25 2.52275571e-09] [-2.97301704e-25 -2.36659136e-25 3.23781039e-09] [-2.97301704e-25 -2.36659136e-25 3.23781039e-09] [-2.97301704e-25 -2.36659136e-25 3.23781039e-09] [-9.03027674e-26 -7.18822301e-26 9.83450467e-10] [-9.03030359e-26 -7.18822301e-26 9.83450467e-10] [-9.03030359e-26 -7.18822301e-26 9.83450467e-10] [-3.95273704e-26 -3.14647147e-26 4.30478967e-10] [-3.95273704e-26 -3.14647147e-26 4.30478967e-10] [-3.95273704e-26 -3.14647147e-26 4.30478967e-10] [-3.60734078e-25 -2.87152794e-25 3.92863051e-09] [-3.60734078e-25 -2.87152794e-25 3.92863051e-09] [-3.60734078e-25 -2.87152794e-25 3.92863051e-09] [ 5.47893696e-27 4.36136243e-27 -5.96692140e-11] [ 5.47893696e-27 4.36136243e-27 -5.96692140e-11] [ 5.47893696e-27 4.36136243e-27 -5.96692140e-11] [-4.34302576e-26 -3.45715046e-26 4.72983967e-10] [-4.34302576e-26 -3.45715046e-26 4.72983967e-10] [-4.34302576e-26 -3.45715046e-26 4.72983967e-10] [ 6.09958751e-26 4.85541485e-26 -6.64285053e-10] [ 6.09958751e-26 4.85541485e-26 -6.64285053e-10] [ 6.09958751e-26 4.85541485e-26 -6.64285053e-10] [-2.58099027e-25 -2.05453563e-25 2.81087047e-09] [-2.58099027e-25 -2.05453563e-25 2.81087047e-09] [-2.58098759e-25 -2.05453563e-25 2.81087047e-09] [ 3.11729831e-25 2.48144263e-25 -3.39494214e-09] [ 3.11729831e-25 2.48144263e-25 -3.39494214e-09] [ 3.11729831e-25 2.48144263e-25 -3.39494214e-09] [-2.11391618e-25 -1.68273136e-25 2.30219617e-09] [-2.11391618e-25 -1.68273369e-25 2.30219617e-09] [-2.11391618e-25 -1.68273369e-25 2.30219617e-09] [ 1.98425919e-25 1.57952136e-25 -2.16099122e-09] [ 1.98426188e-25 1.57951903e-25 -2.16099122e-09] [ 1.98425919e-25 1.57952368e-25 -2.16099122e-09]] stress = [-3.00774758e-11 -3.00774758e-11 -6.84941671e-11 -1.22797437e-24 2.10515719e-24 -3.33681880e-27] energy per atom = -6.369888238875751 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0