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: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_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 16:00:06 -260.097923 0.7123 BFGS: 1 16:00:07 -260.120031 0.6871 BFGS: 2 16:00:07 -260.204698 0.6277 BFGS: 3 16:00:07 -260.277255 0.5926 BFGS: 4 16:00:07 -260.346282 0.5613 BFGS: 5 16:00:07 -260.413153 0.6219 BFGS: 6 16:00:08 -260.477556 0.6456 BFGS: 7 16:00:08 -260.538697 0.6412 BFGS: 8 16:00:08 -260.595655 0.6148 BFGS: 9 16:00:08 -260.647525 0.5708 BFGS: 10 16:00:08 -260.693473 0.5122 BFGS: 11 16:00:08 -260.732748 0.4412 BFGS: 12 16:00:08 -260.764675 0.3591 BFGS: 13 16:00:08 -260.788629 0.2663 BFGS: 14 16:00:08 -260.803988 0.1620 BFGS: 15 16:00:09 -260.810016 0.0410 BFGS: 16 16:00:09 -260.810273 0.0242 BFGS: 17 16:00:09 -260.810608 0.0143 BFGS: 18 16:00:09 -260.810639 0.0100 BFGS: 19 16:00:09 -260.810654 0.0086 BFGS: 20 16:00:09 -260.810667 0.0080 BFGS: 21 16:00:09 -260.810682 0.0074 BFGS: 22 16:00:09 -260.810695 0.0079 BFGS: 23 16:00:09 -260.810706 0.0053 BFGS: 24 16:00:09 -260.810713 0.0045 BFGS: 25 16:00:09 -260.810716 0.0051 BFGS: 26 16:00:09 -260.810718 0.0055 BFGS: 27 16:00:09 -260.810721 0.0058 BFGS: 28 16:00:10 -260.810728 0.0057 BFGS: 29 16:00:10 -260.810739 0.0045 BFGS: 30 16:00:10 -260.810748 0.0021 BFGS: 31 16:00:10 -260.810752 0.0009 BFGS: 32 16:00:10 -260.810753 0.0003 BFGS: 33 16:00:10 -260.810753 0.0001 BFGS: 34 16:00:10 -260.810753 0.0000 BFGS: 35 16:00:10 -260.810753 0.0000 BFGS: 36 16:00:10 -260.810753 0.0000 BFGS: 37 16:00:10 -260.810753 0.0000 BFGS: 38 16:00:10 -260.810753 0.0000 BFGS: 39 16:00:10 -260.810753 0.0000 BFGS: 40 16:00:10 -260.810753 0.0000 BFGS: 41 16:00:10 -260.810753 0.0000 BFGS: 42 16:00:10 -260.810753 0.0000 BFGS: 43 16:00:10 -260.810753 0.0000 BFGS: 44 16:00:10 -260.810753 0.0000 BFGS: 45 16:00:10 -260.810753 0.0000 BFGS: 46 16:00:10 -260.810753 0.0000 BFGS: 47 16:00:10 -260.810753 0.0000 BFGS: 48 16:00:10 -260.810753 0.0000 BFGS: 49 16:00:11 -260.810753 0.0000 BFGS: 50 16:00:11 -260.810753 0.0000 BFGS: 51 16:00:11 -260.810753 0.0000 BFGS: 52 16:00:11 -260.810753 0.0000 BFGS: 53 16:00:11 -260.810753 0.0000 BFGS: 54 16:00:11 -260.810753 0.0000 BFGS: 55 16:00:11 -260.810753 0.0000 BFGS: 56 16:00:11 -260.810753 0.0000 Minimization converged after 56 steps. Maximum force component: 8.065044289814105e-09 eV/Angstrom Maximum stress component: 1.9153917328553243e-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 9.64270161e-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 2.02365400e-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 9.52365400e-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([[3.0456010327023324, -9.268563636277933e-19, 3.791721079867247e-17], [-1.5228005163511662, 2.637567864112341, 7.301907307417479e-16], [8.706769404317484e-16, 1.507414938024435e-14, 52.22117943659891]]) forces = [[-2.78311110e-26 -4.81838761e-25 -1.66922935e-09] [-2.78313780e-26 -4.81838761e-25 -1.66922935e-09] [-2.78311110e-26 -4.81838761e-25 -1.66922935e-09] [ 1.34467436e-25 2.32805317e-24 8.06504429e-09] [ 1.34467436e-25 2.32805317e-24 8.06504429e-09] [ 1.34467436e-25 2.32805317e-24 8.06504429e-09] [-5.66641563e-26 -9.81034316e-25 -3.39858441e-09] [-5.66641563e-26 -9.81034316e-25 -3.39858441e-09] [-5.66641563e-26 -9.81034316e-25 -3.39858441e-09] [ 1.01393332e-25 1.75543667e-24 6.08133639e-09] [ 1.01393332e-25 1.75543667e-24 6.08133639e-09] [ 1.01393332e-25 1.75543667e-24 6.08133639e-09] [-5.40492719e-26 -9.35762608e-25 -3.24175022e-09] [-5.40492803e-26 -9.35762608e-25 -3.24175022e-09] [-5.40492803e-26 -9.35762608e-25 -3.24175022e-09] [ 1.73025194e-26 2.99546566e-25 1.03771687e-09] [ 1.73025194e-26 2.99546566e-25 1.03771687e-09] [ 1.73022525e-26 2.99546566e-25 1.03771687e-09] [-1.46823798e-26 -2.54197642e-25 -8.80613582e-10] [-1.46823558e-26 -2.54197642e-25 -8.80613582e-10] [-1.46823558e-26 -2.54197642e-25 -8.80613582e-10] [-1.10094363e-25 -1.90607882e-24 -6.60320404e-09] [-1.10094363e-25 -1.90607882e-24 -6.60320404e-09] [-1.10094330e-25 -1.90607882e-24 -6.60320404e-09] [ 3.25340595e-26 5.63269296e-25 1.95132529e-09] [ 3.25341930e-26 5.63268949e-25 1.95132529e-09] [ 3.25339260e-26 5.63268949e-25 1.95132529e-09] [ 4.23461792e-26 7.33121179e-25 2.53974536e-09] [ 4.23461792e-26 7.33121179e-25 2.53974536e-09] [ 4.23461792e-26 7.33121179e-25 2.53974536e-09] [-5.59876524e-26 -9.69321910e-25 -3.35800927e-09] [-5.59876524e-26 -9.69321910e-25 -3.35800927e-09] [-5.59876524e-26 -9.69321910e-25 -3.35800927e-09] [ 5.26099688e-26 9.10857939e-25 3.15547170e-09] [ 5.26102358e-26 9.10857939e-25 3.15547170e-09] [ 5.26099688e-26 9.10857939e-25 3.15547170e-09] [-1.16432427e-25 -2.01581983e-24 -6.98337841e-09] [-1.16432427e-25 -2.01582030e-24 -6.98337841e-09] [-1.16432425e-25 -2.01581984e-24 -6.98337841e-09] [ 5.50892881e-26 9.53768406e-25 3.30412747e-09] [ 5.50892881e-26 9.53768406e-25 3.30412747e-09] [ 5.50892881e-26 9.53768406e-25 3.30412747e-09]] stress = [-1.00168107e-10 -1.00168107e-10 1.91539173e-10 -3.69393721e-25 5.94946872e-25 -7.18146649e-27] energy per atom = -6.209779826423729 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0