element(s): ['C', 'Si'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '13.086549', '0.17181941', '0.29680615', '0.42188013', '0.12494433', '0.24997167', '0.3750065', '0.54697954', '0.10937979', '0.73447861', '0.35947992', '0.98431959', '0.49998096', '0.062505179', '0.68748233', '0.31248069', '0.93744522'] 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', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17181941] [0. 0. 0.29680615] [0. 0. 0.42188013] [0.33333333 0.66666667 0.04697954] [0.33333333 0.66666667 0.60937979] [0.33333333 0.66666667 0.23447861] [0.33333333 0.66666667 0.85947992] [0.33333333 0.66666667 0.48431959] [0. 0. 0.12494433] [0. 0. 0.24997167] [0. 0. 0.3750065 ] [0.33333333 0.66666667 0.99998096] [0.33333333 0.66666667 0.56250518] [0.33333333 0.66666667 0.18748233] [0.33333333 0.66666667 0.81248069] [0.33333333 0.66666667 0.43744522]] spacegroup = 186 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 40.4924]] ========================================= Step Time Energy fmax BFGS: 0 15:32:34 -205.795224 0.3936 BFGS: 1 15:32:34 -205.799953 0.2329 BFGS: 2 15:32:35 -205.805344 0.1935 BFGS: 3 15:32:35 -205.807276 0.2024 BFGS: 4 15:32:35 -205.814071 0.2026 BFGS: 5 15:32:35 -205.820082 0.2198 BFGS: 6 15:32:35 -205.829541 0.2028 BFGS: 7 15:32:35 -205.836468 0.1416 BFGS: 8 15:32:35 -205.839268 0.0648 BFGS: 9 15:32:35 -205.839722 0.0368 BFGS: 10 15:32:35 -205.839822 0.0263 BFGS: 11 15:32:35 -205.839888 0.0146 BFGS: 12 15:32:35 -205.839931 0.0123 BFGS: 13 15:32:35 -205.839939 0.0079 BFGS: 14 15:32:35 -205.839942 0.0068 BFGS: 15 15:32:35 -205.839946 0.0057 BFGS: 16 15:32:35 -205.839956 0.0098 BFGS: 17 15:32:35 -205.839972 0.0127 BFGS: 18 15:32:35 -205.839989 0.0110 BFGS: 19 15:32:35 -205.839997 0.0043 BFGS: 20 15:32:35 -205.839998 0.0015 BFGS: 21 15:32:35 -205.839998 0.0017 BFGS: 22 15:32:35 -205.839999 0.0015 BFGS: 23 15:32:35 -205.839999 0.0016 BFGS: 24 15:32:35 -205.840000 0.0011 BFGS: 25 15:32:35 -205.840000 0.0004 BFGS: 26 15:32:35 -205.840000 0.0001 BFGS: 27 15:32:35 -205.840000 0.0000 BFGS: 28 15:32:35 -205.840000 0.0000 BFGS: 29 15:32:35 -205.840000 0.0000 BFGS: 30 15:32:35 -205.840000 0.0000 BFGS: 31 15:32:35 -205.840000 0.0000 BFGS: 32 15:32:35 -205.840000 0.0000 BFGS: 33 15:32:35 -205.840000 0.0000 BFGS: 34 15:32:35 -205.840000 0.0000 BFGS: 35 15:32:35 -205.840000 0.0000 BFGS: 36 15:32:35 -205.840000 0.0000 BFGS: 37 15:32:35 -205.840000 0.0000 Minimization converged after 37 steps. Maximum force component: 5.944066572283192e-09 eV/Angstrom Maximum stress component: 1.1740421088837323e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 8.63810930e-35 1.71872501e-01] [1.33502501e-34 0.00000000e+00 6.71872501e-01] [7.80231630e-36 0.00000000e+00 2.96872501e-01] [0.00000000e+00 0.00000000e+00 7.96872501e-01] [8.99783628e-36 1.15109187e-35 4.21872501e-01] [4.77650608e-36 2.33227383e-35 9.21872501e-01] [3.33333333e-01 6.66666667e-01 4.68725013e-02] [6.66666667e-01 3.33333333e-01 5.46872501e-01] [3.33333333e-01 6.66666667e-01 6.09372501e-01] [6.66666667e-01 3.33333333e-01 1.09372501e-01] [3.33333333e-01 6.66666667e-01 2.34372501e-01] [6.66666667e-01 3.33333333e-01 7.34372501e-01] [3.33333333e-01 6.66666667e-01 8.59372501e-01] [6.66666667e-01 3.33333333e-01 3.59372501e-01] [3.33333333e-01 6.66666667e-01 4.84372501e-01] [6.66666667e-01 3.33333333e-01 9.84372501e-01] [7.49051113e-37 0.00000000e+00 1.24997501e-01] [0.00000000e+00 0.00000000e+00 6.24997501e-01] [2.61081848e-36 9.75464271e-37 2.49997501e-01] [0.00000000e+00 0.00000000e+00 7.49997501e-01] [5.55620411e-36 0.00000000e+00 3.74997501e-01] [0.00000000e+00 1.07303908e-35 8.74997501e-01] [3.33333333e-01 6.66666667e-01 9.99997501e-01] [6.66666667e-01 3.33333333e-01 4.99997501e-01] [3.33333333e-01 6.66666667e-01 5.62497501e-01] [6.66666667e-01 3.33333333e-01 6.24975013e-02] [3.33333333e-01 6.66666667e-01 1.87497501e-01] [6.66666667e-01 3.33333333e-01 6.87497501e-01] [3.33333333e-01 6.66666667e-01 8.12497501e-01] [6.66666667e-01 3.33333333e-01 3.12497501e-01] [3.33333333e-01 6.66666667e-01 4.37497501e-01] [6.66666667e-01 3.33333333e-01 9.37497501e-01]] cellpar = Cell([[3.0827644885217143, 1.396625073540058e-18, -7.470199101696616e-27], [-1.5413822442608571, 2.6697523609443468, -1.494039820326858e-26], [-9.760982567435031e-26, -2.8177529562599375e-25, 40.27306663464466]]) forces = [[ 1.41859382e-30 -3.51005941e-31 -6.57845778e-10] [-1.41859063e-30 1.05303623e-30 -6.57845778e-10] [ 1.41858561e-30 -1.05305072e-30 2.72842593e-09] [-9.62622765e-31 2.63238818e-31 2.72842593e-09] [-1.21594137e-30 7.02006152e-31 2.13478213e-09] [ 6.07962922e-31 -3.51025480e-31 2.13478213e-09] [-4.05312186e-31 7.02020736e-31 5.03618258e-11] [ 8.10624006e-31 -3.52362498e-37 5.03618258e-11] [ 2.53296940e-32 -4.38829864e-32 9.53082946e-10] [-2.30998700e-36 -6.66835807e-36 9.53082946e-10] [-1.44066333e-35 -3.51052132e-31 5.94406657e-09] [-4.05326471e-31 -4.15883680e-35 5.94406657e-09] [ 3.03980903e-31 1.75496192e-31 1.29779176e-09] [-2.02659178e-31 3.51001464e-31 1.29779176e-09] [ 2.02651768e-31 -3.51022854e-31 1.75938808e-09] [-2.02660296e-31 3.50998234e-31 1.75938808e-09] [-4.05304570e-31 7.02042722e-31 -3.09205239e-09] [ 4.68649568e-31 -1.09669161e-31 -3.09205239e-09] [-4.05306429e-31 3.51026812e-31 -2.32513742e-09] [ 6.07973732e-31 -3.50994276e-31 -2.32513742e-09] [ 2.22922032e-30 -1.05302018e-30 -1.63671754e-09] [-1.21593223e-30 7.02032540e-31 -1.63671754e-09] [ 6.07978393e-31 -1.05300191e-30 -4.24834601e-09] [-8.10613832e-31 2.97240576e-35 -4.24834601e-09] [ 1.01323797e-31 -1.75517450e-31 1.74061887e-09] [-4.21873770e-36 -1.21784467e-35 1.74061887e-09] [ 8.09256312e-36 2.33612175e-35 -3.33892958e-09] [ 8.09256312e-36 2.33612175e-35 -3.33892958e-09] [-1.57058253e-30 6.14273414e-31 -7.09144743e-10] [ 1.21593791e-30 -7.02016126e-31 -7.09144743e-10] [-3.03982593e-31 5.26520016e-31 -6.00344663e-10] [ 8.10625583e-31 4.20038276e-36 -6.00344663e-10]] stress = [ 1.20168989e-11 1.20168989e-11 -1.17404211e-10 -3.33615816e-32 -9.86239800e-33 3.56181260e-28] energy per atom = -6.432499999995334 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0