element(s): ['C', 'Si'] AFLOW prototype label: AB_hR14_160_7a_7a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946842', '17.168344', '0.9642104', '0.58332227', '0.20240098', '0.82131012', '0.10711776', '0.39282761', '0.67860791', '6.4307886e-06', '0.6190462', '0.23813104', '0.85712052', '0.14281281', '0.42855833', '0.71431631'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.9642104 ] [0. 0. 0.58332227] [0. 0. 0.20240098] [0. 0. 0.82131012] [0. 0. 0.10711776] [0. 0. 0.39282761] [0. 0. 0.67860791] [0. 0. 0. ] [0. 0. 0.6190462 ] [0. 0. 0.23813104] [0. 0. 0.85712052] [0. 0. 0.14281281] [0. 0. 0.42855833] [0. 0. 0.71431631]] spacegroup = 160 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 53.1306]] ========================================= Step Time Energy fmax BFGS: 0 12:14:39 -270.110155 0.340366 BFGS: 1 12:14:39 -270.114323 0.202660 BFGS: 2 12:14:39 -270.119142 0.186952 BFGS: 3 12:14:39 -270.121232 0.196811 BFGS: 4 12:14:39 -270.128561 0.205025 BFGS: 5 12:14:39 -270.135817 0.215830 BFGS: 6 12:14:39 -270.146119 0.188706 BFGS: 7 12:14:39 -270.155057 0.129834 BFGS: 8 12:14:39 -270.160701 0.124447 BFGS: 9 12:14:39 -270.163449 0.111986 BFGS: 10 12:14:39 -270.164514 0.048852 BFGS: 11 12:14:39 -270.164795 0.016499 BFGS: 12 12:14:39 -270.164842 0.012588 BFGS: 13 12:14:39 -270.164864 0.010864 BFGS: 14 12:14:39 -270.164901 0.010415 BFGS: 15 12:14:39 -270.164941 0.009768 BFGS: 16 12:14:39 -270.164963 0.006223 BFGS: 17 12:14:39 -270.164968 0.004450 BFGS: 18 12:14:39 -270.164969 0.004933 BFGS: 19 12:14:39 -270.164970 0.005236 BFGS: 20 12:14:39 -270.164975 0.005502 BFGS: 21 12:14:39 -270.164983 0.006908 BFGS: 22 12:14:40 -270.164993 0.006739 BFGS: 23 12:14:40 -270.164999 0.003349 BFGS: 24 12:14:40 -270.165000 0.000608 BFGS: 25 12:14:40 -270.165000 0.000112 BFGS: 26 12:14:40 -270.165000 0.000097 BFGS: 27 12:14:40 -270.165000 0.000049 BFGS: 28 12:14:40 -270.165000 0.000017 BFGS: 29 12:14:40 -270.165000 0.000006 BFGS: 30 12:14:40 -270.165000 0.000002 BFGS: 31 12:14:40 -270.165000 0.000000 BFGS: 32 12:14:40 -270.165000 0.000000 BFGS: 33 12:14:40 -270.165000 0.000000 BFGS: 34 12:14:40 -270.165000 0.000000 BFGS: 35 12:14:40 -270.165000 0.000000 BFGS: 36 12:14:40 -270.165000 0.000000 BFGS: 37 12:14:40 -270.165000 0.000000 BFGS: 38 12:14:40 -270.165000 0.000000 BFGS: 39 12:14:40 -270.165000 0.000000 BFGS: 40 12:14:40 -270.165000 0.000000 BFGS: 41 12:14:40 -270.165000 0.000000 BFGS: 42 12:14:40 -270.165000 0.000000 BFGS: 43 12:14:40 -270.165000 0.000000 BFGS: 44 12:14:40 -270.165000 0.000000 BFGS: 45 12:14:41 -270.165000 0.000000 BFGS: 46 12:14:41 -270.165000 0.000000 BFGS: 47 12:14:41 -270.165000 0.000000 BFGS: 48 12:14:41 -270.165000 0.000000 BFGS: 49 12:14:41 -270.165000 0.000000 BFGS: 50 12:14:41 -270.165000 0.000000 BFGS: 51 12:14:41 -270.165000 0.000000 BFGS: 52 12:14:41 -270.165000 0.000000 BFGS: 53 12:14:41 -270.165000 0.000000 BFGS: 54 12:14:41 -270.165000 0.000000 BFGS: 55 12:14:42 -270.165000 0.000000 BFGS: 56 12:14:42 -270.165000 0.000000 BFGS: 57 12:14:42 -270.165000 0.000000 BFGS: 58 12:14:42 -270.165000 0.000000 BFGS: 59 12:14:42 -270.165000 0.000000 BFGS: 60 12:14:42 -270.165000 0.000000 BFGS: 61 12:14:42 -270.165000 0.000000 BFGS: 62 12:14:42 -270.165000 0.000000 BFGS: 63 12:14:42 -270.165000 0.000000 BFGS: 64 12:14:42 -270.165000 0.000000 BFGS: 65 12:14:42 -270.165000 0.000000 BFGS: 66 12:14:42 -270.165000 0.000000 BFGS: 67 12:14:42 -270.165000 0.000000 BFGS: 68 12:14:42 -270.165000 0.000000 BFGS: 69 12:14:43 -270.165000 0.000000 BFGS: 70 12:14:43 -270.165000 0.000000 BFGS: 71 12:14:43 -270.165000 0.000000 BFGS: 72 12:14:43 -270.165000 0.000000 BFGS: 73 12:14:43 -270.165000 0.000000 BFGS: 74 12:14:43 -270.165000 0.000000 BFGS: 75 12:14:43 -270.165000 0.000000 BFGS: 76 12:14:44 -270.165000 0.000000 BFGS: 77 12:14:44 -270.165000 0.000000 BFGS: 78 12:14:44 -270.165000 0.000000 BFGS: 79 12:14:44 -270.165000 0.000000 BFGS: 80 12:14:44 -270.165000 0.000000 BFGS: 81 12:14:44 -270.165000 0.000000 BFGS: 82 12:14:44 -270.165000 0.000000 BFGS: 83 12:14:45 -270.165000 0.000000 BFGS: 84 12:14:45 -270.165000 0.000000 BFGS: 85 12:14:45 -270.165000 0.000000 BFGS: 86 12:14:45 -270.165000 0.000000 Minimization converged after 86 steps. Maximum force component: 9.909246238374676e-09 eV/Angstrom Maximum stress component: 1.346461628694424e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.05048156e-18 2.96515830e-18 9.64270161e-01] [6.66666667e-01 3.33333333e-01 2.97603495e-01] [3.33333333e-01 6.66666667e-01 6.30936828e-01] [4.71574273e-17 3.45216328e-17 5.83317780e-01] [6.66666667e-01 3.33333333e-01 9.16651114e-01] [3.33333333e-01 6.66666667e-01 2.49984447e-01] [9.02681260e-17 6.60808545e-17 2.02365399e-01] [6.66666667e-01 3.33333333e-01 5.35698733e-01] [3.33333333e-01 6.66666667e-01 8.69032066e-01] [2.02231951e-17 1.48044063e-17 8.21413019e-01] [6.66666667e-01 3.33333333e-01 1.54746352e-01] [3.33333333e-01 6.66666667e-01 4.88079685e-01] [1.01051787e-16 7.39750425e-17 1.07127304e-01] [6.66666667e-01 3.33333333e-01 4.40460638e-01] [3.33333333e-01 6.66666667e-01 7.73793971e-01] [6.87166263e-17 5.03040618e-17 3.92841590e-01] [6.66666667e-01 3.33333333e-01 7.26174923e-01] [3.33333333e-01 6.66666667e-01 5.95082567e-02] [3.63734921e-17 2.66272443e-17 6.78555876e-01] [6.66666667e-01 3.33333333e-01 1.18892091e-02] [3.33333333e-01 6.66666667e-01 3.45222542e-01] [1.13174821e-16 8.28497188e-17 9.99984447e-01] [6.66666667e-01 3.33333333e-01 3.33317780e-01] [3.33333333e-01 6.66666667e-01 6.66651114e-01] [4.31143780e-17 3.15619152e-17 6.19032066e-01] [6.66666667e-01 3.33333333e-01 9.52365399e-01] [3.33333333e-01 6.66666667e-01 2.85698733e-01] [8.62243829e-17 6.31206291e-17 2.38079685e-01] [6.66666667e-01 3.33333333e-01 5.71413019e-01] [3.33333333e-01 6.66666667e-01 9.04746352e-01] [1.61703595e-17 1.18375247e-17 8.57127304e-01] [6.66666667e-01 3.33333333e-01 1.90460638e-01] [3.33333333e-01 6.66666667e-01 5.23793971e-01] [9.70120065e-17 7.10177177e-17 1.42841590e-01] [6.66666667e-01 3.33333333e-01 4.76174923e-01] [3.33333333e-01 6.66666667e-01 8.09508257e-01] [6.46728085e-17 4.73437817e-17 4.28555876e-01] [6.66666667e-01 3.33333333e-01 7.61889209e-01] [3.33333333e-01 6.66666667e-01 9.52225424e-02] [3.23322004e-17 2.36688134e-17 7.14270161e-01] [6.66666667e-01 3.33333333e-01 4.76034948e-02] [3.33333333e-01 6.66666667e-01 3.80936828e-01]] cellpar = Cell([[3.0827644885498975, 7.323544534907582e-19, -8.56774158568326e-18], [-1.5413822442749487, 2.6697523609687477, 8.636010601134781e-18], [7.402361520380098e-17, 3.0750771319119826e-16, 52.85839995832281]]) forces = [[ 2.24641650e-27 9.32342031e-27 1.60295177e-09] [ 2.24695691e-27 9.32342031e-27 1.60295177e-09] [ 2.24695691e-27 9.32342031e-27 1.60295177e-09] [ 1.20458892e-26 5.00419619e-26 8.60185915e-09] [ 1.20461594e-26 5.00419619e-26 8.60185915e-09] [ 1.20461594e-26 5.00419619e-26 8.60185915e-09] [ 1.29546245e-26 5.38170155e-26 9.25076415e-09] [ 1.29548947e-26 5.38170155e-26 9.25076415e-09] [ 1.29548947e-26 5.38170155e-26 9.25076415e-09] [ 4.19369891e-27 1.74258866e-26 2.99538661e-09] [ 4.19423933e-27 1.74258866e-26 2.99538661e-09] [ 4.19369891e-27 1.74258866e-26 2.99538661e-09] [-8.26231630e-27 -3.43263627e-26 -5.90029795e-09] [-8.26198699e-27 -3.43263627e-26 -5.90029795e-09] [-8.26231630e-27 -3.43263627e-26 -5.90029795e-09] [-1.38759611e-26 -5.76477845e-26 -9.90924624e-09] [-1.38765015e-26 -5.76477845e-26 -9.90924624e-09] [-1.38759611e-26 -5.76477845e-26 -9.90924624e-09] [-8.79959944e-27 -3.65443026e-26 -6.28202882e-09] [-8.79959944e-27 -3.65443026e-26 -6.28202882e-09] [-8.79959944e-27 -3.65443026e-26 -6.28202882e-09] [-3.12860354e-27 -1.29859426e-26 -2.23251343e-09] [-3.12860354e-27 -1.29859426e-26 -2.23251343e-09] [-3.12860354e-27 -1.29859426e-26 -2.23251343e-09] [ 9.29995580e-27 3.86445790e-26 6.64240788e-09] [ 9.29995580e-27 3.86445790e-26 6.64240788e-09] [ 9.29995580e-27 3.86445790e-26 6.64240788e-09] [ 1.37672400e-26 5.71871571e-26 9.83006765e-09] [ 1.37664293e-26 5.71871571e-26 9.83006765e-09] [ 1.37672400e-26 5.71871571e-26 9.83006765e-09] [ 7.97947074e-27 3.31481892e-26 5.69793916e-09] [ 7.97974094e-27 3.31481892e-26 5.69793916e-09] [ 7.97947074e-27 3.31481892e-26 5.69793916e-09] [-3.29072470e-27 -1.36811277e-26 -2.35136725e-09] [-3.29072470e-27 -1.36811277e-26 -2.35136725e-09] [-3.29072470e-27 -1.36811277e-26 -2.35136725e-09] [-1.25284137e-26 -5.20506909e-26 -8.94698456e-09] [-1.25289373e-26 -5.20506909e-26 -8.94698456e-09] [-1.25289373e-26 -5.20506909e-26 -8.94698456e-09] [-1.26006129e-26 -5.23538707e-26 -8.99893811e-09] [-1.26011533e-26 -5.23538707e-26 -8.99893811e-09] [-1.26011533e-26 -5.23538707e-26 -8.99893811e-09]] stress = [ 9.33478592e-12 9.33478592e-12 -1.34646163e-11 2.06484668e-27 -3.68295600e-27 -2.23024019e-27] energy per atom = -6.432499999995336 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0