element(s): ['C'] AFLOW prototype label: A_hP8_194_ef Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5188', '3.2978799', '0.092975226', '0.65554043'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.09297523] [0.33333333 0.66666667 0.65554043]] spacegroup = 194 cell = [[2.5188, 0, 0], [-1.2594, 2.1813447870522, 0], [0, 0, 8.3067]] ========================================= Step Time Energy fmax BFGS: 0 15:41:21 -58.830715 1.0432 BFGS: 1 15:41:21 -58.885630 0.2589 BFGS: 2 15:41:21 -58.890873 0.1818 BFGS: 3 15:41:21 -58.894209 0.1458 BFGS: 4 15:41:21 -58.895712 0.1201 BFGS: 5 15:41:21 -58.898975 0.0800 BFGS: 6 15:41:21 -58.899625 0.0376 BFGS: 7 15:41:21 -58.899720 0.0097 BFGS: 8 15:41:21 -58.899723 0.0072 BFGS: 9 15:41:21 -58.899724 0.0055 BFGS: 10 15:41:21 -58.899727 0.0033 BFGS: 11 15:41:21 -58.899728 0.0023 BFGS: 12 15:41:21 -58.899729 0.0006 BFGS: 13 15:41:21 -58.899729 0.0001 BFGS: 14 15:41:21 -58.899729 0.0000 BFGS: 15 15:41:21 -58.899729 0.0000 BFGS: 16 15:41:21 -58.899729 0.0000 Minimization converged after 16 steps. Maximum force component: 4.32900916502721e-09 eV/Angstrom Maximum stress component: 5.965175876286134e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 9.14697852e-02] [0.00000000e+00 0.00000000e+00 5.91469785e-01] [1.00726444e-35 3.40213404e-35 9.08530215e-01] [2.47744092e-36 8.51448163e-36 4.08530215e-01] [3.33333333e-01 6.66666667e-01 6.57867765e-01] [6.66666667e-01 3.33333333e-01 1.57867765e-01] [6.66666667e-01 3.33333333e-01 3.42132235e-01] [3.33333333e-01 6.66666667e-01 8.42132235e-01]] cellpar = Cell([[2.505927403226018, 1.752143748264146e-19, -4.6681578968676895e-39], [-1.252963701613009, 2.1701967912333013, -6.903165754275117e-38], [-3.4036323657718604e-37, 1.8920302660057256e-36, 8.279469181908347]]) forces = [[ 4.11839200e-31 -1.42665284e-31 -3.07190958e-09] [-2.88287440e-31 2.13997926e-31 -3.07190958e-09] [ 1.44143720e-31 7.13326419e-32 3.07190958e-09] [ 3.08879400e-31 -2.49664247e-31 3.07190958e-09] [-1.02959800e-32 1.78331605e-32 -4.32900917e-09] [ 1.77962565e-46 -9.89268295e-46 -4.32900917e-09] [ 2.22007069e-32 -3.84527523e-32 4.32900917e-09] [-2.31659550e-32 4.45829012e-33 4.32900917e-09]] stress = [-4.51254831e-10 -4.51254831e-10 -5.96517588e-10 -1.25693693e-44 -4.40274620e-45 4.52295648e-26] energy per atom = -7.362466117120922 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0