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: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_001 ==== 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 11:28:03 -267.430611 0.746991 BFGS: 1 11:28:03 -267.483133 0.323027 BFGS: 2 11:28:03 -267.494435 0.308957 BFGS: 3 11:28:03 -267.516789 0.262304 BFGS: 4 11:28:03 -267.520533 0.252975 BFGS: 5 11:28:03 -267.536716 0.207636 BFGS: 6 11:28:04 -267.550223 0.196069 BFGS: 7 11:28:04 -267.564838 0.224877 BFGS: 8 11:28:04 -267.578729 0.207328 BFGS: 9 11:28:04 -267.589994 0.140355 BFGS: 10 11:28:04 -267.595031 0.091008 BFGS: 11 11:28:04 -267.596532 0.074990 BFGS: 12 11:28:04 -267.597545 0.070669 BFGS: 13 11:28:04 -267.598486 0.082356 BFGS: 14 11:28:04 -267.600167 0.095911 BFGS: 15 11:28:04 -267.601695 0.071645 BFGS: 16 11:28:04 -267.602479 0.056335 BFGS: 17 11:28:04 -267.602703 0.056783 BFGS: 18 11:28:04 -267.602840 0.056294 BFGS: 19 11:28:04 -267.603079 0.053439 BFGS: 20 11:28:04 -267.603414 0.046647 BFGS: 21 11:28:04 -267.603789 0.039980 BFGS: 22 11:28:04 -267.604134 0.026608 BFGS: 23 11:28:04 -267.604471 0.027823 BFGS: 24 11:28:04 -267.604783 0.022972 BFGS: 25 11:28:04 -267.604965 0.015889 BFGS: 26 11:28:04 -267.605013 0.005028 BFGS: 27 11:28:04 -267.605018 0.001629 BFGS: 28 11:28:04 -267.605018 0.000779 BFGS: 29 11:28:04 -267.605018 0.000388 BFGS: 30 11:28:04 -267.605019 0.000293 BFGS: 31 11:28:04 -267.605019 0.000379 BFGS: 32 11:28:04 -267.605019 0.000427 BFGS: 33 11:28:04 -267.605019 0.000295 BFGS: 34 11:28:04 -267.605019 0.000092 BFGS: 35 11:28:04 -267.605019 0.000011 BFGS: 36 11:28:04 -267.605019 0.000001 BFGS: 37 11:28:04 -267.605019 0.000000 BFGS: 38 11:28:04 -267.605019 0.000000 BFGS: 39 11:28:04 -267.605019 0.000000 Minimization converged after 39 steps. Maximum force component: 7.468060836401948e-09 eV/Angstrom Maximum stress component: 3.0648057576777745e-10 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 9.64389945e-01] [6.66666667e-01 3.33333333e-01 2.97723278e-01] [3.33333333e-01 6.66666667e-01 6.31056611e-01] [4.71574273e-17 3.45216328e-17 5.83314035e-01] [6.66666667e-01 3.33333333e-01 9.16647368e-01] [3.33333333e-01 6.66666667e-01 2.49980702e-01] [9.02681260e-17 6.60808545e-17 2.02662865e-01] [6.66666667e-01 3.33333333e-01 5.35996198e-01] [3.33333333e-01 6.66666667e-01 8.69329532e-01] [2.02231951e-17 1.48044063e-17 8.21402927e-01] [6.66666667e-01 3.33333333e-01 1.54736260e-01] [3.33333333e-01 6.66666667e-01 4.88069593e-01] [1.01051787e-16 7.39750425e-17 1.06993986e-01] [6.66666667e-01 3.33333333e-01 4.40327320e-01] [3.33333333e-01 6.66666667e-01 7.73660653e-01] [6.87166263e-17 5.03040618e-17 3.92972806e-01] [6.66666667e-01 3.33333333e-01 7.26306140e-01] [3.33333333e-01 6.66666667e-01 5.96394729e-02] [3.63734921e-17 2.66272443e-17 6.78983166e-01] [6.66666667e-01 3.33333333e-01 1.23164995e-02] [3.33333333e-01 6.66666667e-01 3.45649833e-01] [1.13174821e-16 8.28497188e-17 9.99974873e-01] [6.66666667e-01 3.33333333e-01 3.33308206e-01] [3.33333333e-01 6.66666667e-01 6.66641540e-01] [4.31143780e-17 3.15619152e-17 6.18805795e-01] [6.66666667e-01 3.33333333e-01 9.52139129e-01] [3.33333333e-01 6.66666667e-01 2.85472462e-01] [8.62243829e-17 6.31206291e-17 2.38048645e-01] [6.66666667e-01 3.33333333e-01 5.71381978e-01] [3.33333333e-01 6.66666667e-01 9.04715311e-01] [1.61703595e-17 1.18375247e-17 8.56987863e-01] [6.66666667e-01 3.33333333e-01 1.90321197e-01] [3.33333333e-01 6.66666667e-01 5.23654530e-01] [9.70120065e-17 7.10177177e-17 1.42485490e-01] [6.66666667e-01 3.33333333e-01 4.75818823e-01] [3.33333333e-01 6.66666667e-01 8.09152156e-01] [6.46728085e-17 4.73437817e-17 4.28390322e-01] [6.66666667e-01 3.33333333e-01 7.61723655e-01] [3.33333333e-01 6.66666667e-01 9.50569882e-02] [3.23322004e-17 2.36688134e-17 7.14369542e-01] [6.66666667e-01 3.33333333e-01 4.77028756e-02] [3.33333333e-01 6.66666667e-01 3.81036209e-01]] cellpar = Cell([[3.0691708454888103, -4.880623696492484e-19, 1.1507975099724713e-17], [-1.5345854227444051, 2.6579799207478727, -1.136227686931889e-17], [4.19195541287739e-16, 1.0821113435830246e-16, 53.3035404487223]]) forces = [[ 7.85615137e-27 2.02798687e-27 9.98962635e-10] [ 7.85615137e-27 2.02798687e-27 9.98962635e-10] [ 7.85621863e-27 2.02792862e-27 9.98962635e-10] [ 3.54113750e-27 9.14109212e-28 4.50279517e-10] [ 3.54113750e-27 9.14109212e-28 4.50279517e-10] [ 3.54113750e-27 9.14109212e-28 4.50279517e-10] [ 2.41283666e-27 6.22244802e-28 3.06740041e-10] [ 2.41283666e-27 6.22244802e-28 3.06740041e-10] [ 2.41283666e-27 6.22244802e-28 3.06740041e-10] [-1.76720362e-27 -4.56185932e-28 -2.24711860e-10] [-1.76720362e-27 -4.56185932e-28 -2.24711860e-10] [-1.76720362e-27 -4.56185932e-28 -2.24711860e-10] [ 1.30909420e-26 3.37929568e-27 1.66460157e-09] [ 1.30909420e-26 3.37929568e-27 1.66460157e-09] [ 1.30909420e-26 3.37929568e-27 1.66460157e-09] [-4.72637449e-26 -1.22006628e-26 -6.00990394e-09] [-4.72637449e-26 -1.22006628e-26 -6.00990394e-09] [-4.72637449e-26 -1.22006628e-26 -6.00990394e-09] [-1.21236971e-26 -3.12961109e-27 -1.54160986e-09] [-1.21236971e-26 -3.12961109e-27 -1.54160986e-09] [-1.21236971e-26 -3.12961109e-27 -1.54160986e-09] [ 3.01606789e-26 7.78567747e-27 3.83513375e-09] [ 3.01606789e-26 7.78567747e-27 3.83513375e-09] [ 3.01606789e-26 7.78567747e-27 3.83513375e-09] [-2.14825889e-26 -5.54551535e-27 -2.73165607e-09] [-2.14825889e-26 -5.54551535e-27 -2.73165607e-09] [-2.14825889e-26 -5.54551535e-27 -2.73165607e-09] [ 5.87311420e-26 1.51608566e-26 7.46806084e-09] [ 5.87311420e-26 1.51608566e-26 7.46806084e-09] [ 5.87311420e-26 1.51608566e-26 7.46806084e-09] [-1.40797209e-26 -3.63453906e-27 -1.79033148e-09] [-1.40797209e-26 -3.63453906e-27 -1.79033148e-09] [-1.40797209e-26 -3.63453906e-27 -1.79033148e-09] [ 7.33501582e-27 1.89346094e-27 9.32696735e-10] [ 7.33501582e-27 1.89346094e-27 9.32696735e-10] [ 7.33501582e-27 1.89346094e-27 9.32696735e-10] [ 6.51336048e-27 1.68135883e-27 8.28217717e-10] [ 6.51336048e-27 1.68135883e-27 8.28217717e-10] [ 6.51336048e-27 1.68135883e-27 8.28217717e-10] [-3.29240408e-26 -8.49870926e-27 -4.18647964e-09] [-3.29237718e-26 -8.49894224e-27 -4.18647964e-09] [-3.29240408e-26 -8.49870926e-27 -4.18647964e-09]] stress = [-2.10737823e-10 -2.10737823e-10 -3.06480576e-10 2.79927498e-25 -4.82421243e-25 4.06558763e-25] energy per atom = -6.371548063740674 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0