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_002 ==== 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 13:15:14 -267.430611 0.746991 BFGS: 1 13:15:14 -267.483133 0.323027 BFGS: 2 13:15:14 -267.494435 0.308957 BFGS: 3 13:15:15 -267.516789 0.262304 BFGS: 4 13:15:15 -267.520533 0.252975 BFGS: 5 13:15:15 -267.536716 0.207636 BFGS: 6 13:15:15 -267.550223 0.196069 BFGS: 7 13:15:15 -267.564838 0.224877 BFGS: 8 13:15:15 -267.578729 0.207328 BFGS: 9 13:15:15 -267.589994 0.140355 BFGS: 10 13:15:15 -267.595031 0.091008 BFGS: 11 13:15:15 -267.596532 0.074990 BFGS: 12 13:15:15 -267.597545 0.070669 BFGS: 13 13:15:15 -267.598486 0.082356 BFGS: 14 13:15:15 -267.600167 0.095911 BFGS: 15 13:15:15 -267.601695 0.071645 BFGS: 16 13:15:16 -267.602479 0.056335 BFGS: 17 13:15:16 -267.602703 0.056783 BFGS: 18 13:15:16 -267.602840 0.056294 BFGS: 19 13:15:16 -267.603079 0.053439 BFGS: 20 13:15:16 -267.603414 0.046647 BFGS: 21 13:15:16 -267.603789 0.039980 BFGS: 22 13:15:16 -267.604134 0.026608 BFGS: 23 13:15:16 -267.604471 0.027823 BFGS: 24 13:15:16 -267.604783 0.022972 BFGS: 25 13:15:16 -267.604965 0.015889 BFGS: 26 13:15:16 -267.605013 0.005028 BFGS: 27 13:15:16 -267.605018 0.001629 BFGS: 28 13:15:16 -267.605018 0.000779 BFGS: 29 13:15:16 -267.605018 0.000388 BFGS: 30 13:15:16 -267.605019 0.000293 BFGS: 31 13:15:16 -267.605019 0.000379 BFGS: 32 13:15:16 -267.605019 0.000427 BFGS: 33 13:15:16 -267.605019 0.000295 BFGS: 34 13:15:16 -267.605019 0.000092 BFGS: 35 13:15:17 -267.605019 0.000011 BFGS: 36 13:15:17 -267.605019 0.000001 BFGS: 37 13:15:17 -267.605019 0.000000 BFGS: 38 13:15:17 -267.605019 0.000000 BFGS: 39 13:15:17 -267.605019 0.000000 Minimization converged after 39 steps. Maximum force component: 7.468017204637082e-09 eV/Angstrom Maximum stress component: 3.0648175227306735e-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([[3.06917084548881, 2.515996214322276e-18, 1.1507975099724524e-17], [-1.534585422744405, 2.6579799207478727, -1.1362276869320332e-17], [4.1919554128773615e-16, 1.0821113435827147e-16, 53.3035404487223]]) forces = [[ 7.85459839e-27 2.02758598e-27 9.98765163e-10] [ 7.85459839e-27 2.02758598e-27 9.98765163e-10] [ 7.85459839e-27 2.02758598e-27 9.98765163e-10] [ 3.54109181e-27 9.14097417e-28 4.50273707e-10] [ 3.54109181e-27 9.14097417e-28 4.50273707e-10] [ 3.54109181e-27 9.14097417e-28 4.50273707e-10] [ 2.41285364e-27 6.22854022e-28 3.06810614e-10] [ 2.41285364e-27 6.22854022e-28 3.06810614e-10] [ 2.41285364e-27 6.22854022e-28 3.06810614e-10] [-1.76694213e-27 -4.56118429e-28 -2.24678609e-10] [-1.76694213e-27 -4.56118429e-28 -2.24678609e-10] [-1.76694213e-27 -4.56118429e-28 -2.24678609e-10] [ 1.30908661e-26 3.37912487e-27 1.66457481e-09] [ 1.30907316e-26 3.37924136e-27 1.66457481e-09] [ 1.30907316e-26 3.37924136e-27 1.66457481e-09] [-4.72643267e-26 -1.22008130e-26 -6.00997792e-09] [-4.72643267e-26 -1.22008130e-26 -6.00997792e-09] [-4.72643267e-26 -1.22008130e-26 -6.00997792e-09] [-1.21240624e-26 -3.13000781e-27 -1.54169052e-09] [-1.21240624e-26 -3.13024079e-27 -1.54169052e-09] [-1.21241969e-26 -3.13000781e-27 -1.54169052e-09] [ 3.01614780e-26 7.78588375e-27 3.83523537e-09] [ 3.01614780e-26 7.78588375e-27 3.83523537e-09] [ 3.01614780e-26 7.78588375e-27 3.83523537e-09] [-2.14814282e-26 -5.54521574e-27 -2.73150848e-09] [-2.14814282e-26 -5.54521574e-27 -2.73150848e-09] [-2.14814282e-26 -5.54521574e-27 -2.73150848e-09] [ 5.87307989e-26 1.51607681e-26 7.46801720e-09] [ 5.87307989e-26 1.51607681e-26 7.46801720e-09] [ 5.87307989e-26 1.51607681e-26 7.46801720e-09] [-1.40801004e-26 -3.63463703e-27 -1.79037973e-09] [-1.40801004e-26 -3.63463703e-27 -1.79037973e-09] [-1.40801004e-26 -3.63463703e-27 -1.79037973e-09] [ 7.33453765e-27 1.89333750e-27 9.32635931e-10] [ 7.33453765e-27 1.89333750e-27 9.32635931e-10] [ 7.33453765e-27 1.89333750e-27 9.32635931e-10] [ 6.51403462e-27 1.68156758e-27 8.28320542e-10] [ 6.51403462e-27 1.68180055e-27 8.28320542e-10] [ 6.51416913e-27 1.68168407e-27 8.28320542e-10] [-3.29231299e-26 -8.49877654e-27 -4.18639802e-09] [-3.29231299e-26 -8.49877654e-27 -4.18639802e-09] [-3.29231299e-26 -8.49877654e-27 -4.18639802e-09]] stress = [-2.10737601e-10 -2.10737601e-10 -3.06481752e-10 2.79928571e-25 -4.82423103e-25 -2.57429705e-26] 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