element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 16:39:27 -209.623938 0.307450 BFGS: 1 16:39:27 -209.628405 0.303687 BFGS: 2 16:39:27 -209.669906 0.261283 BFGS: 3 16:39:27 -209.699050 0.219190 BFGS: 4 16:39:27 -209.720758 0.177698 BFGS: 5 16:39:27 -209.738765 0.171611 BFGS: 6 16:39:27 -209.755439 0.180725 BFGS: 7 16:39:27 -209.771829 0.171884 BFGS: 8 16:39:27 -209.787849 0.142115 BFGS: 9 16:39:27 -209.801879 0.081325 BFGS: 10 16:39:27 -209.807073 0.029367 BFGS: 11 16:39:27 -209.808384 0.017961 BFGS: 12 16:39:27 -209.808676 0.007076 BFGS: 13 16:39:27 -209.808699 0.003343 BFGS: 14 16:39:27 -209.808707 0.001121 BFGS: 15 16:39:27 -209.808708 0.000368 BFGS: 16 16:39:27 -209.808709 0.000207 BFGS: 17 16:39:27 -209.808709 0.000095 BFGS: 18 16:39:27 -209.808709 0.000022 BFGS: 19 16:39:28 -209.808709 0.000004 BFGS: 20 16:39:28 -209.808709 0.000001 BFGS: 21 16:39:28 -209.808709 0.000000 BFGS: 22 16:39:28 -209.808709 0.000000 Minimization converged after 22 steps. Maximum force component: 4.384773343024674e-10 eV/Angstrom Maximum stress component: 2.28384302338621e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 1.51962163e-34] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [4.36892067e-37 5.00000000e-01 7.50000000e-01] [6.83627784e-01 6.83627784e-01 6.83627784e-01] [3.16372216e-01 3.16372216e-01 6.83627784e-01] [3.16372216e-01 6.83627784e-01 3.16372216e-01] [6.83627784e-01 3.16372216e-01 3.16372216e-01] [1.83627784e-01 1.83627784e-01 8.16372216e-01] [8.16372216e-01 8.16372216e-01 8.16372216e-01] [1.83627784e-01 8.16372216e-01 1.83627784e-01] [8.16372216e-01 1.83627784e-01 1.83627784e-01] [3.16372216e-01 3.16372216e-01 3.16372216e-01] [6.83627784e-01 6.83627784e-01 3.16372216e-01] [6.83627784e-01 3.16372216e-01 6.83627784e-01] [3.16372216e-01 6.83627784e-01 6.83627784e-01] [8.16372216e-01 8.16372216e-01 1.83627784e-01] [1.83627784e-01 1.83627784e-01 1.83627784e-01] [8.16372216e-01 1.83627784e-01 8.16372216e-01] [1.83627784e-01 8.16372216e-01 8.16372216e-01] [1.97308271e-37 3.07933715e-01 1.17031968e-01] [0.00000000e+00 6.92066285e-01 1.17031968e-01] [0.00000000e+00 3.07933715e-01 8.82968032e-01] [0.00000000e+00 6.92066285e-01 8.82968032e-01] [1.17031968e-01 0.00000000e+00 3.07933715e-01] [1.17031968e-01 7.59810814e-35 6.92066285e-01] [8.82968032e-01 0.00000000e+00 3.07933715e-01] [8.82968032e-01 0.00000000e+00 6.92066285e-01] [3.07933715e-01 1.17031968e-01 9.49763518e-36] [6.92066285e-01 1.17031968e-01 0.00000000e+00] [3.07933715e-01 8.82968032e-01 0.00000000e+00] [6.92066285e-01 8.82968032e-01 0.00000000e+00] [8.07933715e-01 5.00000000e-01 3.82968032e-01] [1.92066285e-01 5.00000000e-01 3.82968032e-01] [8.07933715e-01 5.00000000e-01 6.17031968e-01] [1.92066285e-01 5.00000000e-01 6.17031968e-01] [5.00000000e-01 6.17031968e-01 1.92066285e-01] [5.00000000e-01 6.17031968e-01 8.07933715e-01] [5.00000000e-01 3.82968032e-01 1.92066285e-01] [5.00000000e-01 3.82968032e-01 8.07933715e-01] [6.17031968e-01 8.07933715e-01 5.00000000e-01] [6.17031968e-01 1.92066285e-01 5.00000000e-01] [3.82968032e-01 8.07933715e-01 5.00000000e-01] [3.82968032e-01 1.92066285e-01 5.00000000e-01]] cellpar = Cell([[10.13899727937031, -4.531405608651897e-33, -5.191894269359564e-32], [-3.3854945462518077e-32, 10.13899727937031, -6.993911960474254e-18], [5.079626696664354e-32, -6.993911960474263e-18, 10.13899727937031]]) forces = [[ 3.48029849e-65 2.08287984e-32 2.08287984e-32] [ 6.95490701e-65 -2.08287984e-32 1.43677701e-50] [ 3.12431975e-32 -1.43677701e-50 2.08287984e-32] [-1.04352055e-64 1.43677701e-50 -2.08287984e-32] [ 2.08287984e-32 3.12431975e-32 -2.15516552e-50] [-2.08287984e-32 9.30898107e-66 1.06658396e-64] [-4.38477334e-10 -4.38477334e-10 -4.38477334e-10] [ 4.38477334e-10 4.38477334e-10 -4.38477334e-10] [ 4.38477334e-10 -4.38477334e-10 4.38477334e-10] [-4.38477334e-10 4.38477334e-10 4.38477334e-10] [-4.38477334e-10 -4.38477334e-10 4.38477334e-10] [ 4.38477334e-10 4.38477334e-10 4.38477334e-10] [-4.38477334e-10 4.38477334e-10 -4.38477334e-10] [ 4.38477334e-10 -4.38477334e-10 -4.38477334e-10] [ 4.38477334e-10 4.38477334e-10 4.38477334e-10] [-4.38477334e-10 -4.38477334e-10 4.38477334e-10] [-4.38477334e-10 4.38477334e-10 -4.38477334e-10] [ 4.38477334e-10 -4.38477334e-10 -4.38477334e-10] [ 4.38477334e-10 4.38477334e-10 -4.38477334e-10] [-4.38477334e-10 -4.38477334e-10 -4.38477334e-10] [ 4.38477334e-10 -4.38477334e-10 4.38477334e-10] [-4.38477334e-10 4.38477334e-10 4.38477334e-10] [-8.33151935e-32 4.47046219e-11 4.20619526e-10] [-1.66630387e-31 -4.47046219e-11 4.20619526e-10] [-2.25657170e-42 4.47046219e-11 -4.20619526e-10] [ 1.04143992e-31 -4.47046219e-11 -4.20619526e-10] [ 4.20619526e-10 -3.08373877e-29 4.47046219e-11] [ 4.20619526e-10 3.05874421e-29 -4.47046219e-11] [-4.20619526e-10 -3.07957301e-29 4.47046219e-11] [-4.20619526e-10 3.08373877e-29 -4.47046219e-11] [ 4.47046219e-11 4.20619526e-10 -2.90248806e-28] [-4.47046219e-11 4.20619526e-10 -2.90248806e-28] [ 4.47046219e-11 -4.20619526e-10 2.90103004e-28] [-4.47046219e-11 -4.20619526e-10 2.90144662e-28] [ 4.47046219e-11 2.90144662e-28 -4.20619526e-10] [-4.47046219e-11 2.90061347e-28 -4.20619526e-10] [ 4.47046219e-11 -2.90144662e-28 4.20619526e-10] [-4.47046219e-11 -2.89978031e-28 4.20619526e-10] [ 1.66630387e-31 4.20619526e-10 -4.47046219e-11] [-1.66630387e-31 4.20619526e-10 4.47046219e-11] [ 1.18051351e-42 -4.20619526e-10 -4.47046219e-11] [ 1.62845285e-42 -4.20619526e-10 4.47046219e-11] [ 4.20619526e-10 4.47046219e-11 -3.08373877e-29] [ 4.20619526e-10 -4.47046219e-11 3.10040181e-29] [-4.20619526e-10 4.47046219e-11 -3.08373877e-29] [-4.20619526e-10 -4.47046219e-11 3.08373877e-29]] stress = [2.28384302e-11 2.28384302e-11 2.28384302e-11 1.12975926e-28 1.59870813e-34 2.18007151e-51] energy per atom = -4.561058883811968 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0