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: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== 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 16:03:04 -334.382052 0.7417 BFGS: 1 16:03:04 -334.410545 0.7095 BFGS: 2 16:03:04 -334.482543 0.6481 BFGS: 3 16:03:04 -334.547379 0.6232 BFGS: 4 16:03:04 -334.614986 0.6361 BFGS: 5 16:03:04 -334.684954 0.6836 BFGS: 6 16:03:04 -334.755727 0.6972 BFGS: 7 16:03:04 -334.825844 0.6879 BFGS: 8 16:03:04 -334.894041 0.6625 BFGS: 9 16:03:04 -334.959258 0.6256 BFGS: 10 16:03:04 -335.020639 0.5803 BFGS: 11 16:03:04 -335.077505 0.5291 BFGS: 12 16:03:04 -335.129329 0.4736 BFGS: 13 16:03:04 -335.175700 0.4149 BFGS: 14 16:03:04 -335.216296 0.3539 BFGS: 15 16:03:04 -335.250860 0.2978 BFGS: 16 16:03:04 -335.279176 0.2459 BFGS: 17 16:03:04 -335.301058 0.1908 BFGS: 18 16:03:04 -335.316335 0.1324 BFGS: 19 16:03:05 -335.324845 0.0697 BFGS: 20 16:03:05 -335.326770 0.0312 BFGS: 21 16:03:05 -335.327003 0.0281 BFGS: 22 16:03:05 -335.327678 0.0160 BFGS: 23 16:03:05 -335.327723 0.0115 BFGS: 24 16:03:05 -335.327766 0.0123 BFGS: 25 16:03:05 -335.327818 0.0131 BFGS: 26 16:03:05 -335.327888 0.0154 BFGS: 27 16:03:05 -335.327945 0.0120 BFGS: 28 16:03:05 -335.327983 0.0079 BFGS: 29 16:03:05 -335.328002 0.0066 BFGS: 30 16:03:05 -335.328010 0.0073 BFGS: 31 16:03:05 -335.328015 0.0077 BFGS: 32 16:03:05 -335.328020 0.0080 BFGS: 33 16:03:05 -335.328028 0.0078 BFGS: 34 16:03:05 -335.328044 0.0067 BFGS: 35 16:03:05 -335.328067 0.0097 BFGS: 36 16:03:06 -335.328091 0.0093 BFGS: 37 16:03:06 -335.328105 0.0053 BFGS: 38 16:03:06 -335.328110 0.0015 BFGS: 39 16:03:06 -335.328110 0.0004 BFGS: 40 16:03:06 -335.328111 0.0002 BFGS: 41 16:03:06 -335.328111 0.0001 BFGS: 42 16:03:06 -335.328111 0.0000 BFGS: 43 16:03:06 -335.328111 0.0000 BFGS: 44 16:03:06 -335.328111 0.0000 BFGS: 45 16:03:06 -335.328111 0.0000 BFGS: 46 16:03:06 -335.328111 0.0000 BFGS: 47 16:03:06 -335.328111 0.0000 BFGS: 48 16:03:06 -335.328111 0.0000 BFGS: 49 16:03:06 -335.328111 0.0000 BFGS: 50 16:03:06 -335.328111 0.0000 BFGS: 51 16:03:06 -335.328111 0.0000 BFGS: 52 16:03:07 -335.328111 0.0000 BFGS: 53 16:03:07 -335.328111 0.0000 BFGS: 54 16:03:07 -335.328111 0.0000 BFGS: 55 16:03:07 -335.328111 0.0000 BFGS: 56 16:03:07 -335.328111 0.0000 BFGS: 57 16:03:07 -335.328111 0.0000 BFGS: 58 16:03:07 -335.328111 0.0000 BFGS: 59 16:03:07 -335.328111 0.0000 BFGS: 60 16:03:07 -335.328111 0.0000 BFGS: 61 16:03:07 -335.328111 0.0000 BFGS: 62 16:03:07 -335.328111 0.0000 BFGS: 63 16:03:07 -335.328111 0.0000 Minimization converged after 63 steps. Maximum force component: 7.272614603130261e-09 eV/Angstrom Maximum stress component: 7.393939871602281e-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 1.75925926e-01] [6.66666667e-01 3.33333333e-01 5.09259260e-01] [3.33333333e-01 6.66666667e-01 8.42592593e-01] [0.00000000e+00 0.00000000e+00 3.24074075e-01] [6.66666667e-01 3.33333333e-01 6.57407408e-01] [3.33333333e-01 6.66666667e-01 9.90740741e-01] [0.00000000e+00 0.00000000e+00 3.98148149e-01] [6.66666667e-01 3.33333333e-01 7.31481482e-01] [3.33333333e-01 6.66666667e-01 6.48148153e-02] [0.00000000e+00 0.00000000e+00 4.72222223e-01] [6.66666667e-01 3.33333333e-01 8.05555556e-01] [3.33333333e-01 6.66666667e-01 1.38888889e-01] [0.00000000e+00 0.00000000e+00 5.46296297e-01] [6.66666667e-01 3.33333333e-01 8.79629630e-01] [3.33333333e-01 6.66666667e-01 2.12962963e-01] [0.00000000e+00 0.00000000e+00 6.20370371e-01] [6.66666667e-01 3.33333333e-01 9.53703704e-01] [3.33333333e-01 6.66666667e-01 2.87037037e-01] [1.00000000e+00 0.00000000e+00 7.68518519e-01] [6.66666667e-01 3.33333333e-01 1.01851852e-01] [3.33333333e-01 6.66666667e-01 4.35185186e-01] [1.00000000e+00 0.00000000e+00 9.16666667e-01] [6.66666667e-01 3.33333333e-01 2.50000000e-01] [3.33333333e-01 6.66666667e-01 5.83333334e-01] [0.00000000e+00 0.00000000e+00 2.77777782e-02] [6.66666667e-01 3.33333333e-01 3.61111112e-01] [3.33333333e-01 6.66666667e-01 6.94444445e-01] [1.00000000e+00 7.17807567e-30 8.88888889e-01] [6.66666667e-01 3.33333333e-01 2.22222223e-01] [3.33333333e-01 6.66666667e-01 5.55555556e-01] [1.00000000e+00 0.00000000e+00 7.40740741e-01] [6.66666667e-01 3.33333333e-01 7.40740745e-02] [3.33333333e-01 6.66666667e-01 4.07407408e-01] [0.00000000e+00 0.00000000e+00 5.92592593e-01] [6.66666667e-01 3.33333333e-01 9.25925926e-01] [3.33333333e-01 6.66666667e-01 2.59259260e-01] [0.00000000e+00 5.98172973e-31 5.18518519e-01] [6.66666667e-01 3.33333333e-01 8.51851852e-01] [3.33333333e-01 6.66666667e-01 1.85185186e-01] [0.00000000e+00 0.00000000e+00 4.44444445e-01] [6.66666667e-01 3.33333333e-01 7.77777778e-01] [3.33333333e-01 6.66666667e-01 1.11111112e-01] [0.00000000e+00 0.00000000e+00 3.70370371e-01] [6.66666667e-01 3.33333333e-01 7.03703704e-01] [3.33333333e-01 6.66666667e-01 3.70370375e-02] [0.00000000e+00 0.00000000e+00 2.96296297e-01] [6.66666667e-01 3.33333333e-01 6.29629630e-01] [3.33333333e-01 6.66666667e-01 9.62962963e-01] [0.00000000e+00 0.00000000e+00 1.48148149e-01] [6.66666667e-01 3.33333333e-01 4.81481482e-01] [3.33333333e-01 6.66666667e-01 8.14814815e-01] [1.00000000e+00 0.00000000e+00 4.39285053e-10] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.0456010327540883, 8.510494177938887e-18, -1.2462669668290388e-16], [-1.5228005163770442, 2.6375678641571643, -7.157040371382278e-16], [-2.7531603332365092e-15, -1.984100759502715e-14, 67.14151641585732]]) forces = [[ 2.45877767e-25 1.77194384e-24 -5.99621902e-09] [ 2.45877518e-25 1.77194384e-24 -5.99621902e-09] [ 2.45877500e-25 1.77194384e-24 -5.99621902e-09] [-2.30507100e-25 -1.66118500e-24 5.62141132e-09] [-2.30506808e-25 -1.66118570e-24 5.62141132e-09] [-2.30507050e-25 -1.66118570e-24 5.62141132e-09] [ 1.07167986e-25 7.72320012e-25 -2.61351328e-09] [ 1.07167986e-25 7.72320012e-25 -2.61351328e-09] [ 1.07167986e-25 7.72320012e-25 -2.61351328e-09] [-9.26820600e-26 -6.67919071e-25 2.26022444e-09] [-9.26820600e-26 -6.67919071e-25 2.26022444e-09] [-9.26815261e-26 -6.67919303e-25 2.26022444e-09] [-1.11435179e-25 -8.03064670e-25 2.71755484e-09] [-1.11435096e-25 -8.03064670e-25 2.71755484e-09] [-1.11434779e-25 -8.03065363e-25 2.71755484e-09] [ 2.83211220e-25 2.04099845e-24 -6.90669211e-09] [ 2.83211220e-25 2.04099845e-24 -6.90669211e-09] [ 2.83211220e-25 2.04099845e-24 -6.90669211e-09] [-1.76451347e-26 -1.27161955e-25 4.30313151e-10] [-1.76451347e-26 -1.27161955e-25 4.30313151e-10] [-1.76451347e-26 -1.27161955e-25 4.30313151e-10] [-9.09571638e-26 -6.55492693e-25 2.21817230e-09] [-9.09571638e-26 -6.55492693e-25 2.21817230e-09] [-9.09576977e-26 -6.55492462e-25 2.21817230e-09] [ 6.17910321e-26 4.45312296e-25 -1.50692507e-09] [ 6.17906484e-26 4.45312758e-25 -1.50692507e-09] [ 6.17906317e-26 4.45312758e-25 -1.50692507e-09] [-2.98215940e-25 -2.14913230e-24 7.27261460e-09] [-2.98215994e-25 -2.14913230e-24 7.27261460e-09] [-2.98215994e-25 -2.14913230e-24 7.27261460e-09] [-2.55553383e-26 -1.84178409e-25 6.23252399e-10] [-2.55553383e-26 -1.84178409e-25 6.23252399e-10] [-2.55553383e-26 -1.84178409e-25 6.23252399e-10] [ 1.36331591e-25 9.82495171e-25 -3.32474121e-09] [ 1.36331858e-25 9.82496096e-25 -3.32474121e-09] [ 1.36331858e-25 9.82496096e-25 -3.32474121e-09] [ 1.51866919e-25 1.09445299e-24 -3.70360234e-09] [ 1.51866919e-25 1.09445299e-24 -3.70360234e-09] [ 1.51867186e-25 1.09445299e-24 -3.70360234e-09] [-1.06548739e-25 -7.67855406e-25 2.59840515e-09] [-1.06548739e-25 -7.67855406e-25 2.59840515e-09] [-1.06548739e-25 -7.67855406e-25 2.59840515e-09] [ 1.70314218e-25 1.22739142e-24 -4.15346451e-09] [ 1.70314201e-25 1.22739142e-24 -4.15346451e-09] [ 1.70314201e-25 1.22739142e-24 -4.15346451e-09] [ 6.85086816e-26 4.93716714e-25 -1.67072608e-09] [ 6.85086816e-26 4.93716714e-25 -1.67072608e-09] [ 6.85086816e-26 4.93716714e-25 -1.67072608e-09] [ 1.87901555e-26 1.35413697e-25 -4.58236856e-10] [ 1.87901555e-26 1.35413697e-25 -4.58236856e-10] [ 1.87901555e-26 1.35413697e-25 -4.58236856e-10] [-2.70313134e-25 -1.94805534e-24 6.59217163e-09] [-2.70313268e-25 -1.94805534e-24 6.59217163e-09] [-2.70313318e-25 -1.94805534e-24 6.59217163e-09]] stress = [-5.24826527e-11 -5.24826527e-11 7.39393987e-11 5.67333854e-25 -9.70863628e-25 1.77488591e-26] energy per atom = -6.209779826423744 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0