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 14:21:33 -209.623938 0.3074 BFGS: 1 14:21:33 -209.628405 0.3037 BFGS: 2 14:21:33 -209.669906 0.2613 BFGS: 3 14:21:33 -209.699050 0.2192 BFGS: 4 14:21:34 -209.720758 0.1777 BFGS: 5 14:21:34 -209.738765 0.1716 BFGS: 6 14:21:34 -209.755439 0.1807 BFGS: 7 14:21:34 -209.771829 0.1719 BFGS: 8 14:21:34 -209.787849 0.1421 BFGS: 9 14:21:34 -209.801879 0.0813 BFGS: 10 14:21:34 -209.807073 0.0294 BFGS: 11 14:21:34 -209.808384 0.0180 BFGS: 12 14:21:34 -209.808676 0.0071 BFGS: 13 14:21:34 -209.808699 0.0033 BFGS: 14 14:21:34 -209.808707 0.0011 BFGS: 15 14:21:34 -209.808708 0.0004 BFGS: 16 14:21:34 -209.808709 0.0002 BFGS: 17 14:21:34 -209.808709 0.0001 BFGS: 18 14:21:34 -209.808709 0.0000 BFGS: 19 14:21:34 -209.808709 0.0000 BFGS: 20 14:21:34 -209.808709 0.0000 BFGS: 21 14:21:34 -209.808709 0.0000 BFGS: 22 14:21:34 -209.808709 0.0000 Minimization converged after 22 steps. Maximum force component: 4.3848706783589113e-10 eV/Angstrom Maximum stress component: 2.2838495849283524e-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 7.59810814e-35 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 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [1.92976989e-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] [2.38363902e-37 3.07933715e-01 1.17031968e-01] [0.00000000e+00 6.92066285e-01 1.17031968e-01] [4.25012706e-38 3.07933715e-01 8.82968032e-01] [0.00000000e+00 6.92066285e-01 8.82968032e-01] [1.17031968e-01 1.13971622e-34 3.07933715e-01] [1.17031968e-01 1.51962163e-34 6.92066285e-01] [8.82968032e-01 1.13971622e-34 3.07933715e-01] [8.82968032e-01 1.51962163e-34 6.92066285e-01] [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 7.59810814e-35] [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, 5.989709556365186e-32, -1.0050883691984432e-31], [4.252041164338789e-32, 10.13899727937031, -7.100844302234493e-18], [1.2678047573496024e-31, -7.10084430223463e-18, 10.13899727937031]]) forces = [[-8.33151935e-32 5.83497757e-50 -8.33151935e-32] [-8.33151935e-32 -1.16699551e-49 1.66630387e-31] [-8.33151935e-32 -4.92192469e-64 8.25911376e-64] [ 8.33151935e-32 4.16575967e-32 8.33151935e-32] [-3.49403025e-64 -8.33151935e-32 5.83497757e-50] [ 8.33151935e-32 1.66630387e-31 1.04143992e-32] [-4.38487068e-10 -4.38487068e-10 -4.38487068e-10] [ 4.38487068e-10 4.38487068e-10 -4.38487068e-10] [ 4.38487068e-10 -4.38487068e-10 4.38487068e-10] [-4.38487068e-10 4.38487068e-10 4.38487068e-10] [-4.38487068e-10 -4.38487068e-10 4.38487068e-10] [ 4.38487068e-10 4.38487068e-10 4.38487068e-10] [-4.38487068e-10 4.38487068e-10 -4.38487068e-10] [ 4.38487068e-10 -4.38487068e-10 -4.38487068e-10] [ 4.38487068e-10 4.38487068e-10 4.38487068e-10] [-4.38487068e-10 -4.38487068e-10 4.38487068e-10] [-4.38487068e-10 4.38487068e-10 -4.38487068e-10] [ 4.38487068e-10 -4.38487068e-10 -4.38487068e-10] [ 4.38487068e-10 4.38487068e-10 -4.38487068e-10] [-4.38487068e-10 -4.38487068e-10 -4.38487068e-10] [ 4.38487068e-10 -4.38487068e-10 4.38487068e-10] [-4.38487068e-10 4.38487068e-10 4.38487068e-10] [ 8.33151935e-32 4.46978958e-11 4.20624386e-10] [-1.66630387e-31 -4.46978958e-11 4.20624386e-10] [-8.33151935e-32 4.46978958e-11 -4.20624386e-10] [-5.44704088e-42 -4.46978958e-11 -4.20624386e-10] [ 4.20624386e-10 -3.13041606e-29 4.46978958e-11] [ 4.20624386e-10 3.11375302e-29 -4.46978958e-11] [-4.20624386e-10 -3.14707910e-29 4.46978958e-11] [-4.20624386e-10 3.13041606e-29 -4.46978958e-11] [ 4.46978958e-11 4.20624386e-10 -2.94584187e-28] [-4.46978958e-11 4.20624386e-10 -2.94750818e-28] [ 4.46978958e-11 -4.20624386e-10 2.94500872e-28] [-4.46978958e-11 -4.20624386e-10 2.94667503e-28] [ 4.46978958e-11 2.94602413e-28 -4.20624386e-10] [-4.46978958e-11 2.94572471e-28 -4.20624386e-10] [ 4.46978958e-11 -2.94657088e-28 4.20624386e-10] [-4.46978958e-11 -2.94771647e-28 4.20624386e-10] [-1.77044786e-31 4.20624386e-10 -4.46978958e-11] [-6.24863951e-32 4.20624386e-10 4.46978958e-11] [-2.08287984e-32 -4.20624386e-10 -4.46978958e-11] [-7.29007943e-32 -4.20624386e-10 4.46978958e-11] [ 4.20624386e-10 4.46978958e-11 -3.13458182e-29] [ 4.20624386e-10 -4.46978958e-11 3.12208454e-29] [-4.20624386e-10 4.46978958e-11 -3.13083101e-29] [-4.20624386e-10 -4.46978958e-11 3.12625030e-29]] stress = [ 2.28384958e-11 2.28384958e-11 2.28384958e-11 1.76055177e-27 -2.39806219e-34 -2.65213897e-50] 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