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_GW_GaoWeber_2002_SiC__SM_606253546840_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 -269.248699 0.236657 BFGS: 1 12:14:39 -269.252805 0.209187 BFGS: 2 12:14:39 -269.256997 0.182248 BFGS: 3 12:14:39 -269.260742 0.178811 BFGS: 4 12:14:39 -269.271297 0.224203 BFGS: 5 12:14:39 -269.282277 0.249938 BFGS: 6 12:14:39 -269.291987 0.167640 BFGS: 7 12:14:39 -269.297196 0.089313 BFGS: 8 12:14:40 -269.300245 0.088733 BFGS: 9 12:14:40 -269.301834 0.053441 BFGS: 10 12:14:40 -269.302460 0.034661 BFGS: 11 12:14:40 -269.302659 0.021531 BFGS: 12 12:14:40 -269.302755 0.015103 BFGS: 13 12:14:41 -269.302807 0.010426 BFGS: 14 12:14:41 -269.302823 0.006195 BFGS: 15 12:14:41 -269.302828 0.006915 BFGS: 16 12:14:41 -269.302833 0.007367 BFGS: 17 12:14:41 -269.302844 0.007601 BFGS: 18 12:14:41 -269.302859 0.007154 BFGS: 19 12:14:41 -269.302871 0.006022 BFGS: 20 12:14:41 -269.302876 0.005105 BFGS: 21 12:14:41 -269.302879 0.004676 BFGS: 22 12:14:41 -269.302882 0.004227 BFGS: 23 12:14:41 -269.302891 0.005675 BFGS: 24 12:14:42 -269.302908 0.007763 BFGS: 25 12:14:42 -269.302932 0.008296 BFGS: 26 12:14:42 -269.302950 0.004851 BFGS: 27 12:14:42 -269.302955 0.001139 BFGS: 28 12:14:42 -269.302955 0.000109 BFGS: 29 12:14:42 -269.302955 0.000042 BFGS: 30 12:14:42 -269.302955 0.000026 BFGS: 31 12:14:42 -269.302955 0.000013 BFGS: 32 12:14:42 -269.302955 0.000006 BFGS: 33 12:14:42 -269.302955 0.000003 BFGS: 34 12:14:42 -269.302955 0.000001 BFGS: 35 12:14:42 -269.302955 0.000001 BFGS: 36 12:14:42 -269.302955 0.000001 BFGS: 37 12:14:42 -269.302955 0.000001 BFGS: 38 12:14:42 -269.302955 0.000001 BFGS: 39 12:14:42 -269.302955 0.000000 BFGS: 40 12:14:42 -269.302955 0.000000 BFGS: 41 12:14:42 -269.302955 0.000000 BFGS: 42 12:14:42 -269.302955 0.000000 BFGS: 43 12:14:42 -269.302955 0.000000 BFGS: 44 12:14:42 -269.302955 0.000000 BFGS: 45 12:14:42 -269.302955 0.000000 BFGS: 46 12:14:43 -269.302955 0.000000 BFGS: 47 12:14:43 -269.302955 0.000000 BFGS: 48 12:14:43 -269.302955 0.000000 BFGS: 49 12:14:43 -269.302955 0.000000 BFGS: 50 12:14:43 -269.302955 0.000000 BFGS: 51 12:14:43 -269.302955 0.000000 BFGS: 52 12:14:43 -269.302955 0.000000 BFGS: 53 12:14:43 -269.302955 0.000000 BFGS: 54 12:14:43 -269.302955 0.000000 BFGS: 55 12:14:43 -269.302955 0.000000 BFGS: 56 12:14:43 -269.302955 0.000000 BFGS: 57 12:14:43 -269.302955 0.000000 BFGS: 58 12:14:43 -269.302955 0.000000 BFGS: 59 12:14:43 -269.302955 0.000000 BFGS: 60 12:14:44 -269.302955 0.000000 BFGS: 61 12:14:44 -269.302955 0.000000 BFGS: 62 12:14:44 -269.302955 0.000000 BFGS: 63 12:14:44 -269.302955 0.000000 BFGS: 64 12:14:44 -269.302955 0.000000 BFGS: 65 12:14:44 -269.302955 0.000000 BFGS: 66 12:14:44 -269.302955 0.000000 BFGS: 67 12:14:44 -269.302955 0.000000 BFGS: 68 12:14:44 -269.302955 0.000000 BFGS: 69 12:14:44 -269.302955 0.000000 Minimization converged after 69 steps. Maximum force component: 9.917642559050439e-09 eV/Angstrom Maximum stress component: 9.081669635405804e-12 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 5.83317781e-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 5.95082566e-02] [3.63734921e-17 2.66272443e-17 6.78555876e-01] [6.66666667e-01 3.33333333e-01 1.18892090e-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 9.52225423e-02] [3.23322004e-17 2.36688134e-17 7.14270161e-01] [6.66666667e-01 3.33333333e-01 4.76034947e-02] [3.33333333e-01 6.66666667e-01 3.80936828e-01]] cellpar = Cell([[3.0829872179428146, 1.3563581321679971e-18, -8.424310148108165e-18], [-1.5414936089714073, 2.669945250281186, 8.491289996883053e-18], [7.646148227006564e-17, 3.061004609632145e-16, 52.86221897200879]]) forces = [[-9.62534054e-28 -3.85347561e-27 -6.65478487e-10] [-9.62567833e-28 -3.85347561e-27 -6.65478487e-10] [-9.62567833e-28 -3.85347561e-27 -6.65478487e-10] [-1.17364291e-26 -4.69847856e-26 -8.11406823e-09] [-1.17364291e-26 -4.69847856e-26 -8.11406823e-09] [-1.17363278e-26 -4.69849026e-26 -8.11406823e-09] [-1.31251062e-26 -5.25454325e-26 -9.07432736e-09] [-1.31245657e-26 -5.25456665e-26 -9.07432736e-09] [-1.31247008e-26 -5.25456665e-26 -9.07432736e-09] [-4.17303689e-27 -1.67060391e-26 -2.88506034e-09] [-4.17303689e-27 -1.67060391e-26 -2.88506034e-09] [-4.17303689e-27 -1.67060391e-26 -2.88506034e-09] [ 8.08200967e-27 3.23549428e-26 5.58755797e-09] [ 8.08200967e-27 3.23549428e-26 5.58755797e-09] [ 8.08200967e-27 3.23549428e-26 5.58755797e-09] [ 1.42454135e-26 5.70317071e-26 9.84904706e-09] [ 1.42451433e-26 5.70317071e-26 9.84904706e-09] [ 1.42451433e-26 5.70317071e-26 9.84904706e-09] [ 9.85666956e-27 3.94584446e-26 6.81434228e-09] [ 9.85646689e-27 3.94586787e-26 6.81434228e-09] [ 9.85646689e-27 3.94586787e-26 6.81434228e-09] [ 1.60510929e-27 6.42446455e-27 1.10951751e-09] [ 1.60483906e-27 6.42469857e-27 1.10951751e-09] [ 1.60470395e-27 6.42469857e-27 1.10951751e-09] [-9.82291600e-27 -3.93235885e-26 -6.79105320e-09] [-9.82298355e-27 -3.93235885e-26 -6.79105320e-09] [-9.82278088e-27 -3.93238225e-26 -6.79105320e-09] [-1.43451556e-26 -5.74284436e-26 -9.91764256e-09] [-1.43451725e-26 -5.74284436e-26 -9.91764256e-09] [-1.43451725e-26 -5.74284436e-26 -9.91764256e-09] [-8.62342841e-27 -3.45229610e-26 -5.96196529e-09] [-8.62383375e-27 -3.45227270e-26 -5.96196529e-09] [-8.62356353e-27 -3.45229610e-26 -5.96196529e-09] [ 3.72982030e-27 1.49316974e-26 2.57863923e-09] [ 3.72982030e-27 1.49316974e-26 2.57863923e-09] [ 3.72982030e-27 1.49316974e-26 2.57863923e-09] [ 1.35495674e-26 5.42433746e-26 9.36759500e-09] [ 1.35495674e-26 5.42433746e-26 9.36759500e-09] [ 1.35501079e-26 5.42429066e-26 9.36759500e-09] [ 1.17202664e-26 4.69200812e-26 8.10289406e-09] [ 1.17202664e-26 4.69200812e-26 8.10289406e-09] [ 1.17202664e-26 4.69200812e-26 8.10289406e-09]] stress = [ 6.41863994e-13 6.41863994e-13 9.08166964e-12 -1.48033875e-27 2.55626133e-27 -4.01431077e-29] energy per atom = -6.4119751184378355 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0